4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride

C27H31Cl2F4N5O3 — CID 140622533

IUPAC4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)NC5CCNCC5)c(F)c4)cc3N2)cc1OC.Cl.Cl
InChIInChI=1S/C27H29F4N5O3.2ClH/c1-38-22-6-4-16(12-23(22)39-2)20-13-24(27(29,30)31)36-25(34-20)14-21(35-36)15-3-5-18(19(28)11-15)26(37)33-17-7-9-32-10-8-17;;/h3-6,11-12,14,17,20,24,32,34H,7-10,13H2,1-2H3,(H,33,37);2*1H/t20-,24+;;/m0../s1
InChIKeyJNJULKZWZBQMFW-SKDQYKFJSA-N
MW620.48 g/mol
LogP5.69
Rot. Bonds6

About 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride

4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride (PubChem CID 140622533) has the molecular formula C27H31Cl2F4N5O3 and a molecular weight of 620.48 g/mol. Its IUPAC name is 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride
PubChem CID140622533
Molecular FormulaC27H31Cl2F4N5O3
Molecular Weight620.48 g/mol
Exact Mass619.17
IUPAC Name4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)NC5CCNCC5)c(F)c4)cc3N2)cc1OC.Cl.Cl
InChIInChI=1S/C27H29F4N5O3.2ClH/c1-38-22-6-4-16(12-23(22)39-2)20-13-24(27(29,30)31)36-25(34-20)14-21(35-36)15-3-5-18(19(28)11-15)26(37)33-17-7-9-32-10-8-17;;/h3-6,11-12,14,17,20,24,32,34H,7-10,13H2,1-2H3,(H,33,37);2*1H/t20-,24+;;/m0../s1
InChIKeyJNJULKZWZBQMFW-SKDQYKFJSA-N
XLogP5.69
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.48
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 137293610
4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-[(3S)-piperidin-3-yl]benzamide;hydrochloride
CID 139666864
4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride
CID 140622547
[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride
CID 140622516
4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175012735
2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride
CID 140622490
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride
CID 140622499
(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137010317
(5R,7S)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127041
(5S,7R)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127044
[1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride
CID 140622539
(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853509

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride?
The IUPAC name of 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride (CID 140622533) is 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride?
The canonical SMILES for 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)NC5CCNCC5)c(F)c4)cc3N2)cc1OC.Cl.Cl.
What is the InChIKey of 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride?
The InChIKey is JNJULKZWZBQMFW-SKDQYKFJSA-N. The full InChI is InChI=1S/C27H29F4N5O3.2ClH/c1-38-22-6-4-16(12-23(22)39-2)20-13-24(27(29,30)31)36-25(34-20)14-21(35-36)15-3-5-18(19(28)11-15)26(37)33-17-7-9-32-10-8-17;;/h3-6,11-12,14,17,20,24,32,34H,7-10,13H2,1-2H3,(H,33,37);2*1H/t20-,24+;;/m0../s1.
What are the key properties of 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride?
4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride has a molecular weight of 620.48 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride is sourced from PubChem (CID 140622533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).