N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H22F3N5O2 — CID 168930177

IUPACN-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cccc(-c2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C28H22F3N5O2/c1-16-5-8-21(35-27(38)20-9-10-32-24(12-20)28(29,30)31)13-22(16)18-3-2-4-19(11-18)23-14-25(34-15-33-23)36-26(37)17-6-7-17/h2-5,8-15,17H,6-7H2,1H3,(H,35,38)(H,33,34,36,37)
InChIKeyYGXSMYOUHGGENZ-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.13
Rot. Bonds6

About N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168930177) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168930177
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC NameN-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cccc(-c2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C28H22F3N5O2/c1-16-5-8-21(35-27(38)20-9-10-32-24(12-20)28(29,30)31)13-22(16)18-3-2-4-19(11-18)23-14-25(34-15-33-23)36-26(37)17-6-7-17/h2-5,8-15,17H,6-7H2,1H3,(H,35,38)(H,33,34,36,37)
InChIKeyYGXSMYOUHGGENZ-UHFFFAOYSA-N
XLogP6.13
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-(2-fluoropropan-2-yl)pyridine-3-carboxamide
CID 176572429
N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
CID 168930595
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 168930367
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6-methyl-4-pyridinyl]-4-fluorophenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930438
N-[4-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930622
N-[3-(2-chloro-6-fluoro-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168929406
N-[3-[5-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 176572342
6-[5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 168930025
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
CID 168929287

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168930177) is N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cccc(-c2cc(NC(=O)C3CC3)ncn2)c1.
What is the InChIKey of N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is YGXSMYOUHGGENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-16-5-8-21(35-27(38)20-9-10-32-24(12-20)28(29,30)31)13-22(16)18-3-2-4-19(11-18)23-14-25(34-15-33-23)36-26(37)17-6-7-17/h2-5,8-15,17H,6-7H2,1H3,(H,35,38)(H,33,34,36,37).
What are the key properties of N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168930177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).