tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid

C81H94N18O7 — CID 159163063

IUPACtert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid
SMILESC=Cc1cnnc(-c2cc(C#N)c(N3CCN(C(=O)C[C@H]4CCO4)[C@H](C4CC4)C3)nc2C2CC2)c1.C=Cc1cnnc(-c2cc(C#N)c(N3CCN(C(=O)OC(C)(C)C)[C@H](C4CC4)C3)nc2C2CC2)c1.C=Cc1cnnc(-c2cc(C#N)c(N3CCN[C@H](C4CC4)C3)nc2C2CC2)c1.O=C(O)C[C@H]1CCO1
InChIInChI=1S/C27H30N6O2.C27H32N6O2.C22H24N6.C5H8O3/c1-2-17-11-23(31-29-15-17)22-12-20(14-28)27(30-26(22)19-5-6-19)32-8-9-33(24(16-32)18-3-4-18)25(34)13-21-7-10-35-21;1-5-17-12-22(31-29-15-17)21-13-20(14-28)25(30-24(21)19-8-9-19)32-10-11-33(23(16-32)18-6-7-18)26(34)35-27(2,3)4;1-2-14-9-19(27-25-12-14)18-10-17(11-23)22(26-21(18)16-5-6-16)28-8-7-24-20(13-28)15-3-4-15;6-5(7)3-4-1-2-8-4/h2,11-12,15,18-19,21,24H,1,3-10,13,16H2;5,12-13,15,18-19,23H,1,6-11,16H2,2-4H3;2,9-10,12,15-16,20,24H,1,3-8,13H2;4H,1-3H2,(H,6,7)/t21-,24+;23-;20-;4-/m1001/s1
InChIKeyKKSVRUSBVGTATA-QRQQLZDHSA-N
MW1431.76 g/mol
LogP11.67
Rot. Bonds19

About tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid

tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid (PubChem CID 159163063) has the molecular formula C81H94N18O7 and a molecular weight of 1431.76 g/mol. Its IUPAC name is tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid
PubChem CID159163063
Molecular FormulaC81H94N18O7
Molecular Weight1431.76 g/mol
Exact Mass1430.76
IUPAC Nametert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid
SMILESC=Cc1cnnc(-c2cc(C#N)c(N3CCN(C(=O)C[C@H]4CCO4)[C@H](C4CC4)C3)nc2C2CC2)c1.C=Cc1cnnc(-c2cc(C#N)c(N3CCN(C(=O)OC(C)(C)C)[C@H](C4CC4)C3)nc2C2CC2)c1.C=Cc1cnnc(-c2cc(C#N)c(N3CCN[C@H](C4CC4)C3)nc2C2CC2)c1.O=C(O)C[C@H]1CCO1
InChIInChI=1S/C27H30N6O2.C27H32N6O2.C22H24N6.C5H8O3/c1-2-17-11-23(31-29-15-17)22-12-20(14-28)27(30-26(22)19-5-6-19)32-8-9-33(24(16-32)18-3-4-18)25(34)13-21-7-10-35-21;1-5-17-12-22(31-29-15-17)21-13-20(14-28)25(30-24(21)19-8-9-19)32-10-11-33(23(16-32)18-6-7-18)26(34)35-27(2,3)4;1-2-14-9-19(27-25-12-14)18-10-17(11-23)22(26-21(18)16-5-6-16)28-8-7-24-20(13-28)15-3-4-15;6-5(7)3-4-1-2-8-4/h2,11-12,15,18-19,21,24H,1,3-10,13,16H2;5,12-13,15,18-19,23H,1,6-11,16H2,2-4H3;2,9-10,12,15-16,20,24H,1,3-8,13H2;4H,1-3H2,(H,6,7)/t21-,24+;23-;20-;4-/m1001/s1
InChIKeyKKSVRUSBVGTATA-QRQQLZDHSA-N
XLogP11.67
TPSA314.74 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001431.76
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile
CID 90301774
6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile
CID 90301363
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile
CID 89288238
5-(5-cyano-2-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 89288317
6-cyclopropyl-2-[3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
CID 89288401
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
CID 86728556
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)-4-methylpyridine-3-carbonitrile
CID 90301830
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 123663473
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 90305585
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile
CID 89288323
5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 86728571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid?
The IUPAC name of tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid (CID 159163063) is tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid.
What is the SMILES notation for tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid?
The canonical SMILES for tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid is C=Cc1cnnc(-c2cc(C#N)c(N3CCN(C(=O)C[C@H]4CCO4)[C@H](C4CC4)C3)nc2C2CC2)c1.C=Cc1cnnc(-c2cc(C#N)c(N3CCN(C(=O)OC(C)(C)C)[C@H](C4CC4)C3)nc2C2CC2)c1.C=Cc1cnnc(-c2cc(C#N)c(N3CCN[C@H](C4CC4)C3)nc2C2CC2)c1.O=C(O)C[C@H]1CCO1.
What is the InChIKey of tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid?
The InChIKey is KKSVRUSBVGTATA-QRQQLZDHSA-N. The full InChI is InChI=1S/C27H30N6O2.C27H32N6O2.C22H24N6.C5H8O3/c1-2-17-11-23(31-29-15-17)22-12-20(14-28)27(30-26(22)19-5-6-19)32-8-9-33(24(16-32)18-3-4-18)25(34)13-21-7-10-35-21;1-5-17-12-22(31-29-15-17)21-13-20(14-28)25(30-24(21)19-8-9-19)32-10-11-33(23(16-32)18-6-7-18)26(34)35-27(2,3)4;1-2-14-9-19(27-25-12-14)18-10-17(11-23)22(26-21(18)16-5-6-16)28-8-7-24-20(13-28)15-3-4-15;6-5(7)3-4-1-2-8-4/h2,11-12,15,18-19,21,24H,1,3-10,13,16H2;5,12-13,15,18-19,23H,1,6-11,16H2,2-4H3;2,9-10,12,15-16,20,24H,1,3-8,13H2;4H,1-3H2,(H,6,7)/t21-,24+;23-;20-;4-/m1001/s1.
What are the key properties of tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid?
tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid has a molecular weight of 1431.76 g/mol, XLogP of 11.67, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[3-cyano-6-cyclopropyl-5-(5-ethenylpyridazin-3-yl)-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate;6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;6-cyclopropyl-2-[(3R)-3-cyclopropylpiperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile;2-[(2R)-oxetan-2-yl]acetic acid is sourced from PubChem (CID 159163063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).