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

C28H29FN6O3 — CID 90463499

IUPAC2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1F
InChIInChI=1S/C28H29FN6O3/c1-18-2-3-20(33-27(37)19-4-7-31-23(14-19)28(17-30)5-6-28)15-21(18)22-16-24(32-8-11-36)34-26(25(22)29)35-9-12-38-13-10-35/h2-4,7,14-16,36H,5-6,8-13H2,1H3,(H,32,34)(H,33,37)
InChIKeyCQCBBMZJBSRAMU-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.64
Rot. Bonds8

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

2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463499) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90463499
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1F
InChIInChI=1S/C28H29FN6O3/c1-18-2-3-20(33-27(37)19-4-7-31-23(14-19)28(17-30)5-6-28)15-21(18)22-16-24(32-8-11-36)34-26(25(22)29)35-9-12-38-13-10-35/h2-4,7,14-16,36H,5-6,8-13H2,1H3,(H,32,34)(H,33,37)
InChIKeyCQCBBMZJBSRAMU-UHFFFAOYSA-N
XLogP3.64
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463499) is 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1F.
What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is CQCBBMZJBSRAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-18-2-3-20(33-27(37)19-4-7-31-23(14-19)28(17-30)5-6-28)15-21(18)22-16-24(32-8-11-36)34-26(25(22)29)35-9-12-38-13-10-35/h2-4,7,14-16,36H,5-6,8-13H2,1H3,(H,32,34)(H,33,37).
What are the key properties of 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).