tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C34H45FN6O3 — CID 90102846

IUPACtert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cn(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)nc1C
InChIInChI=1S/C34H45FN6O3/c1-22-16-39(37-24(22)3)18-28-19-40(32(43)44-33(4,5)6)23(2)17-38(28)20-30(42)41-21-34(7,8)31-29(41)14-26(15-36-31)13-25-9-11-27(35)12-10-25/h9-12,14-16,23,28H,13,17-21H2,1-8H3/t23-,28+/m1/s1
InChIKeySVPBTVWFZXXMKV-LXFBAYGMSA-N
MW604.77 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90102846) has the molecular formula C34H45FN6O3 and a molecular weight of 604.77 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID90102846
Molecular FormulaC34H45FN6O3
Molecular Weight604.77 g/mol
Exact Mass604.35
IUPAC Nametert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cn(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)nc1C
InChIInChI=1S/C34H45FN6O3/c1-22-16-39(37-24(22)3)18-28-19-40(32(43)44-33(4,5)6)23(2)17-38(28)20-30(42)41-21-34(7,8)31-29(41)14-26(15-36-31)13-25-9-11-27(35)12-10-25/h9-12,14-16,23,28H,13,17-21H2,1-8H3/t23-,28+/m1/s1
InChIKeySVPBTVWFZXXMKV-LXFBAYGMSA-N
XLogP5.26
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 90102846) is tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is Cc1cn(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)nc1C.
What is the InChIKey of tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is SVPBTVWFZXXMKV-LXFBAYGMSA-N. The full InChI is InChI=1S/C34H45FN6O3/c1-22-16-39(37-24(22)3)18-28-19-40(32(43)44-33(4,5)6)23(2)17-38(28)20-30(42)41-21-34(7,8)31-29(41)14-26(15-36-31)13-25-9-11-27(35)12-10-25/h9-12,14-16,23,28H,13,17-21H2,1-8H3/t23-,28+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 604.77 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90102846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).