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

C27H21F3N6O3 — CID 137127086

IUPACN-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(-c2cc(NC(C)c3cccc(NC(=O)c4cncc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O
InChIInChI=1S/C27H21F3N6O3/c1-15(33-24-11-21(35-25(12-31)36-24)17-6-7-22(37)23(10-17)39-2)16-4-3-5-20(9-16)34-26(38)18-8-19(14-32-13-18)27(28,29)30/h3-11,13-15,37H,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyCXXGWOODCFALON-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.57
Rot. Bonds7

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

N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137127086) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137127086
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC NameN-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(-c2cc(NC(C)c3cccc(NC(=O)c4cncc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O
InChIInChI=1S/C27H21F3N6O3/c1-15(33-24-11-21(35-25(12-31)36-24)17-6-7-22(37)23(10-17)39-2)16-4-3-5-20(9-16)34-26(38)18-8-19(14-32-13-18)27(28,29)30/h3-11,13-15,37H,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyCXXGWOODCFALON-UHFFFAOYSA-N
XLogP5.57
TPSA133.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 91663352
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N-{3-[(1S)-1-{[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino}ethyl]phenyl}pyridine-3-carboxamide
CID 135875689
N-{3-[(1R)-1-{[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino}ethyl]phenyl}pyridine-3-carboxamide
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CID 142592630
N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592631
4-(3,4-dimethoxyphenyl)-N-pyridin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592634
4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-pyridin-4-ylpyrimidine-5-carboxamide
CID 142592635
4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592661
2-((4-Hydroxy-3-methoxyphenethyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide
CID 44422656
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CID 137083630
4-(3,4-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 137127086) is N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(-c2cc(NC(C)c3cccc(NC(=O)c4cncc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O.
What is the InChIKey of N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is CXXGWOODCFALON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3/c1-15(33-24-11-21(35-25(12-31)36-24)17-6-7-22(37)23(10-17)39-2)16-4-3-5-20(9-16)34-26(38)18-8-19(14-32-13-18)27(28,29)30/h3-11,13-15,37H,1-2H3,(H,34,38)(H,33,35,36).
What are the key properties of N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).