6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C22H25ClF2N6O2 — CID 75202519

IUPAC6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1NC1CCC(F)C1
InChIInChI=1S/C22H25ClF2N6O2/c1-22(2,33)18(25)11-29-21(32)15-10-27-19(7-17(15)30-14-4-3-13(24)6-14)31-20-16(23)5-12(8-26)9-28-20/h5,7,9-10,13-14,18,33H,3-4,6,11H2,1-2H3,(H,29,32)(H2,27,28,30,31)/t13?,14?,18-/m1/s1
InChIKeyKPSAXNQSXVPYDE-WTNGLUPJSA-N
MW478.93 g/mol
LogP3.89
Rot. Bonds8

About 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 75202519) has the molecular formula C22H25ClF2N6O2 and a molecular weight of 478.93 g/mol. Its IUPAC name is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID75202519
Molecular FormulaC22H25ClF2N6O2
Molecular Weight478.93 g/mol
Exact Mass478.17
IUPAC Name6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1NC1CCC(F)C1
InChIInChI=1S/C22H25ClF2N6O2/c1-22(2,33)18(25)11-29-21(32)15-10-27-19(7-17(15)30-14-4-3-13(24)6-14)31-20-16(23)5-12(8-26)9-28-20/h5,7,9-10,13-14,18,33H,3-4,6,11H2,1-2H3,(H,29,32)(H2,27,28,30,31)/t13?,14?,18-/m1/s1
InChIKeyKPSAXNQSXVPYDE-WTNGLUPJSA-N
XLogP3.89
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 75202519) is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1NC1CCC(F)C1.
What is the InChIKey of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is KPSAXNQSXVPYDE-WTNGLUPJSA-N. The full InChI is InChI=1S/C22H25ClF2N6O2/c1-22(2,33)18(25)11-29-21(32)15-10-27-19(7-17(15)30-14-4-3-13(24)6-14)31-20-16(23)5-12(8-26)9-28-20/h5,7,9-10,13-14,18,33H,3-4,6,11H2,1-2H3,(H,29,32)(H2,27,28,30,31)/t13?,14?,18-/m1/s1.
What are the key properties of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 478.93 g/mol, XLogP of 3.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(3-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 75202519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).