2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C30H32N6O3 — CID 90463050

IUPAC2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(O)C2)c1
InChIInChI=1S/C30H32N6O3/c1-20-3-4-23(33-28(37)21-5-8-32-25(13-21)30(17-31)6-7-30)16-24(20)22-14-26(35-9-11-39-12-10-35)34-27(15-22)36-18-29(2,38)19-36/h3-5,8,13-16,38H,6-7,9-12,18-19H2,1-2H3,(H,33,37)
InChIKeyCVUARWCEZRGONB-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.67
Rot. Bonds6

About 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463050) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90463050
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(O)C2)c1
InChIInChI=1S/C30H32N6O3/c1-20-3-4-23(33-28(37)21-5-8-32-25(13-21)30(17-31)6-7-30)16-24(20)22-14-26(35-9-11-39-12-10-35)34-27(15-22)36-18-29(2,38)19-36/h3-5,8,13-16,38H,6-7,9-12,18-19H2,1-2H3,(H,33,37)
InChIKeyCVUARWCEZRGONB-UHFFFAOYSA-N
XLogP3.67
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463050) is 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(O)C2)c1.
What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is CVUARWCEZRGONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-20-3-4-23(33-28(37)21-5-8-32-25(13-21)30(17-31)6-7-30)16-24(20)22-14-26(35-9-11-39-12-10-35)34-27(15-22)36-18-29(2,38)19-36/h3-5,8,13-16,38H,6-7,9-12,18-19H2,1-2H3,(H,33,37).
What are the key properties of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).