2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide

C25H22ClF3N6O2 — CID 154636073

IUPAC2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide
SMILESC[C@@H](O)Cn1ncc(-c2[nH]cc(-c3cccc(C(=O)NC4CC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C25H22ClF3N6O2/c1-13(36)11-35-23(25(27,28)29)18(10-33-35)22-20(19-7-8-30-12-32-19)17(9-31-22)15-3-2-4-16(21(15)26)24(37)34-14-5-6-14/h2-4,7-10,12-14,31,36H,5-6,11H2,1H3,(H,34,37)/t13-/m1/s1
InChIKeyOMCAQXROGLJYQY-CYBMUJFWSA-N
MW530.94 g/mol
LogP4.95
Rot. Bonds7

About 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide

2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide (PubChem CID 154636073) has the molecular formula C25H22ClF3N6O2 and a molecular weight of 530.94 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide
PubChem CID154636073
Molecular FormulaC25H22ClF3N6O2
Molecular Weight530.94 g/mol
Exact Mass530.14
IUPAC Name2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide
SMILESC[C@@H](O)Cn1ncc(-c2[nH]cc(-c3cccc(C(=O)NC4CC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C25H22ClF3N6O2/c1-13(36)11-35-23(25(27,28)29)18(10-33-35)22-20(19-7-8-30-12-32-19)17(9-31-22)15-3-2-4-16(21(15)26)24(37)34-14-5-6-14/h2-4,7-10,12-14,31,36H,5-6,11H2,1H3,(H,34,37)/t13-/m1/s1
InChIKeyOMCAQXROGLJYQY-CYBMUJFWSA-N
XLogP4.95
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide with MolForge

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Related Compounds

cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636195
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361774
1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
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1-(3-chloro-2-pyridinyl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119426018
N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 156577123
1-(2-methylphenyl)-N-piperidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119390307
2-chloro-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 60727535
1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51967073
1-(3-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465797
1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46691330
N-cycloheptyl-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 4768527

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide (CID 154636073) is 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide is C[C@@H](O)Cn1ncc(-c2[nH]cc(-c3cccc(C(=O)NC4CC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F.
What is the InChIKey of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide?
The InChIKey is OMCAQXROGLJYQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2/c1-13(36)11-35-23(25(27,28)29)18(10-33-35)22-20(19-7-8-30-12-32-19)17(9-31-22)15-3-2-4-16(21(15)26)24(37)34-14-5-6-14/h2-4,7-10,12-14,31,36H,5-6,11H2,1H3,(H,34,37)/t13-/m1/s1.
What are the key properties of 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide?
2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide has a molecular weight of 530.94 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1H-pyrrol-3-yl]benzamide is sourced from PubChem (CID 154636073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).