N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide

C22H16F4N6O3 — CID 66713473

IUPACN-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H16F4N6O3/c23-15-9-27-20(32-18(15)28-12-4-6-17-16(8-12)31-21(34)35-17)30-11-3-5-13(14(7-11)22(24,25)26)19(33)29-10-1-2-10/h3-10H,1-2H2,(H,29,33)(H,31,34)(H2,27,28,30,32)
InChIKeyCJDSLQCKNSWPQN-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.45
Rot. Bonds6

About N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide

N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide (PubChem CID 66713473) has the molecular formula C22H16F4N6O3 and a molecular weight of 488.40 g/mol. Its IUPAC name is N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
PubChem CID66713473
Molecular FormulaC22H16F4N6O3
Molecular Weight488.40 g/mol
Exact Mass488.12
IUPAC NameN-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H16F4N6O3/c23-15-9-27-20(32-18(15)28-12-4-6-17-16(8-12)31-21(34)35-17)30-11-3-5-13(14(7-11)22(24,25)26)19(33)29-10-1-2-10/h3-10H,1-2H2,(H,29,33)(H,31,34)(H2,27,28,30,32)
InChIKeyCJDSLQCKNSWPQN-UHFFFAOYSA-N
XLogP4.45
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide
CID 87120368
N-cyclobutyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 66659906
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071392
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46852569
5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
CID 66713718
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 87120467
5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713484
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
CID 175758079
5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655409

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide (CID 66713473) is N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide is O=C(NC1CC1)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F.
What is the InChIKey of N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
The InChIKey is CJDSLQCKNSWPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O3/c23-15-9-27-20(32-18(15)28-12-4-6-17-16(8-12)31-21(34)35-17)30-11-3-5-13(14(7-11)22(24,25)26)19(33)29-10-1-2-10/h3-10H,1-2H2,(H,29,33)(H,31,34)(H2,27,28,30,32).
What are the key properties of N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide has a molecular weight of 488.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 66713473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).