(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide

C24H22ClFN4O2 — CID 154666927

IUPAC(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C24H22ClFN4O2/c1-14-20(13-27)23(28-15(2)22(14)25)29-21(12-16-4-10-19(31)11-5-16)24(32)30(3)18-8-6-17(26)7-9-18/h4-11,21,31H,12H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyGAOKOOKINHRQCC-NRFANRHFSA-N
MW452.92 g/mol
LogP4.75
Rot. Bonds6

About (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide

(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide (PubChem CID 154666927) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
PubChem CID154666927
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C24H22ClFN4O2/c1-14-20(13-27)23(28-15(2)22(14)25)29-21(12-16-4-10-19(31)11-5-16)24(32)30(3)18-8-6-17(26)7-9-18/h4-11,21,31H,12H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyGAOKOOKINHRQCC-NRFANRHFSA-N
XLogP4.75
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide (CID 154666927) is (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide is Cc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl.
What is the InChIKey of (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide?
The InChIKey is GAOKOOKINHRQCC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-14-20(13-27)23(28-15(2)22(14)25)29-21(12-16-4-10-19(31)11-5-16)24(32)30(3)18-8-6-17(26)7-9-18/h4-11,21,31H,12H2,1-3H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide?
(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide has a molecular weight of 452.92 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 154666927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).