N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C28H22F3N5O3 — CID 158299042

IUPACN-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cncc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O
InChIInChI=1S/C28H22F3N5O3/c1-16(8-22-12-23(36-26(13-32)34-22)18-6-7-24(37)25(11-18)39-2)17-4-3-5-21(10-17)35-27(38)19-9-20(15-33-14-19)28(29,30)31/h3-7,9-12,14-16,37H,8H2,1-2H3,(H,35,38)/t16-/m1/s1
InChIKeyGMGVOLDZWNNNEB-MRXNPFEDSA-N
MW533.51 g/mol
LogP5.74
Rot. Bonds7

About N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 158299042) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID158299042
Molecular FormulaC28H22F3N5O3
Molecular Weight533.51 g/mol
Exact Mass533.17
IUPAC NameN-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cncc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O
InChIInChI=1S/C28H22F3N5O3/c1-16(8-22-12-23(36-26(13-32)34-22)18-6-7-24(37)25(11-18)39-2)17-4-3-5-21(10-17)35-27(38)19-9-20(15-33-14-19)28(29,30)31/h3-7,9-12,14-16,37H,8H2,1-2H3,(H,35,38)/t16-/m1/s1
InChIKeyGMGVOLDZWNNNEB-MRXNPFEDSA-N
XLogP5.74
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 158299042) is N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cncc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O.
What is the InChIKey of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is GMGVOLDZWNNNEB-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H22F3N5O3/c1-16(8-22-12-23(36-26(13-32)34-22)18-6-7-24(37)25(11-18)39-2)17-4-3-5-21(10-17)35-27(38)19-9-20(15-33-14-19)28(29,30)31/h3-7,9-12,14-16,37H,8H2,1-2H3,(H,35,38)/t16-/m1/s1.
What are the key properties of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 533.51 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 158299042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).