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

C48H48Cl2F2N8O4 — CID 164999223

IUPAC(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen
SMILESCc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl.Cc1nc(N[C@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl.[H][H].[H][H]
InChIInChI=1S/2C24H22ClFN4O2.2H2/c2*1-14-20(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;;/h2*4-11,21,31H,12H2,1-3H3,(H,28,29);2*1H/t2*21-;;/m10../s1
InChIKeyHZNPVGBDPGMZMS-SUHUSKRKSA-N
MW909.87 g/mol
LogP10.00
Rot. Bonds12

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

(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen (PubChem CID 164999223) has the molecular formula C48H48Cl2F2N8O4 and a molecular weight of 909.87 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;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen
PubChem CID164999223
Molecular FormulaC48H48Cl2F2N8O4
Molecular Weight909.87 g/mol
Exact Mass908.31
IUPAC Name(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen
SMILESCc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl.Cc1nc(N[C@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl.[H][H].[H][H]
InChIInChI=1S/2C24H22ClFN4O2.2H2/c2*1-14-20(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;;/h2*4-11,21,31H,12H2,1-3H3,(H,28,29);2*1H/t2*21-;;/m10../s1
InChIKeyHZNPVGBDPGMZMS-SUHUSKRKSA-N
XLogP10.00
TPSA178.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.87
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen with MolForge

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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;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen?
The IUPAC name of (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen (CID 164999223) is (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen.
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;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen?
The canonical SMILES for (2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen is Cc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl.Cc1nc(N[C@H](Cc2ccc(O)cc2)C(=O)N(C)c2ccc(F)cc2)c(C#N)c(C)c1Cl.[H][H].[H][H].
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;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen?
The InChIKey is HZNPVGBDPGMZMS-SUHUSKRKSA-N. The full InChI is InChI=1S/2C24H22ClFN4O2.2H2/c2*1-14-20(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;;/h2*4-11,21,31H,12H2,1-3H3,(H,28,29);2*1H/t2*21-;;/m10../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;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen?
(2S)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen has a molecular weight of 909.87 g/mol, XLogP of 10.00, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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;(2R)-2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide;molecular hydrogen is sourced from PubChem (CID 164999223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).