4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide

C25H29N5O3 — CID 71119558

IUPAC4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(C(N)=O)cc3)cc2C#N)C[C@H]1C
InChIInChI=1S/C25H29N5O3/c1-16-15-29(10-11-30(16)22(31)9-12-33-2)25-20(14-26)13-21(23(28-25)18-5-6-18)17-3-7-19(8-4-17)24(27)32/h3-4,7-8,13,16,18H,5-6,9-12,15H2,1-2H3,(H2,27,32)/t16-/m1/s1
InChIKeyKOEKVDKWVZHKPK-MRXNPFEDSA-N
MW447.54 g/mol
LogP2.67
Rot. Bonds7

About 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide

4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 71119558) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID71119558
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(C(N)=O)cc3)cc2C#N)C[C@H]1C
InChIInChI=1S/C25H29N5O3/c1-16-15-29(10-11-30(16)22(31)9-12-33-2)25-20(14-26)13-21(23(28-25)18-5-6-18)17-3-7-19(8-4-17)24(27)32/h3-4,7-8,13,16,18H,5-6,9-12,15H2,1-2H3,(H2,27,32)/t16-/m1/s1
InChIKeyKOEKVDKWVZHKPK-MRXNPFEDSA-N
XLogP2.67
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288553
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carbonitrile
CID 71119525
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-[3-(5-methylidene-2H-pyrrol-1-yl)phenyl]pyridine-3-carbonitrile
CID 135292159
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-quinolin-5-ylpyridine-3-carbonitrile
CID 90301665
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119399

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide (CID 71119558) is 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(C(N)=O)cc3)cc2C#N)C[C@H]1C.
What is the InChIKey of 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is KOEKVDKWVZHKPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-15-29(10-11-30(16)22(31)9-12-33-2)25-20(14-26)13-21(23(28-25)18-5-6-18)17-3-7-19(8-4-17)24(27)32/h3-4,7-8,13,16,18H,5-6,9-12,15H2,1-2H3,(H2,27,32)/t16-/m1/s1.
What are the key properties of 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide?
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71119558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).