6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C28H26N6O2 — CID 11627084

IUPAC6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(c2ccc(OCC3CC3)nc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C28H26N6O2/c29-13-19-3-5-21(6-4-19)27(22-8-10-26(32-15-22)36-18-20-1-2-20)34-12-11-25(17-34)33-28(35)23-7-9-24(14-30)31-16-23/h3-10,15-16,20,25,27H,1-2,11-12,17-18H2,(H,33,35)/t25-,27?/m1/s1
InChIKeyLRJCKSDJABZOJE-CSMDKSQMSA-N
MW478.56 g/mol
LogP3.60
Rot. Bonds8

About 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 11627084) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID11627084
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(c2ccc(OCC3CC3)nc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1
InChIInChI=1S/C28H26N6O2/c29-13-19-3-5-21(6-4-19)27(22-8-10-26(32-15-22)36-18-20-1-2-20)34-12-11-25(17-34)33-28(35)23-7-9-24(14-30)31-16-23/h3-10,15-16,20,25,27H,1-2,11-12,17-18H2,(H,33,35)/t25-,27?/m1/s1
InChIKeyLRJCKSDJABZOJE-CSMDKSQMSA-N
XLogP3.60
TPSA114.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 11627084) is 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is N#Cc1ccc(C(c2ccc(OCC3CC3)nc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1.
What is the InChIKey of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is LRJCKSDJABZOJE-CSMDKSQMSA-N. The full InChI is InChI=1S/C28H26N6O2/c29-13-19-3-5-21(6-4-19)27(22-8-10-26(32-15-22)36-18-20-1-2-20)34-12-11-25(17-34)33-28(35)23-7-9-24(14-30)31-16-23/h3-10,15-16,20,25,27H,1-2,11-12,17-18H2,(H,33,35)/t25-,27?/m1/s1.
What are the key properties of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 11627084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).