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

C26H29ClF3N5O3 — CID 140622547

IUPAC4-[(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
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N[C@@H]5CC[NH2+]C5)cc4)cc3N2)cc1OC.[Cl-]
InChIInChI=1S/C26H28F3N5O3.ClH/c1-36-21-8-7-17(11-22(21)37-2)19-12-23(26(27,28)29)34-24(32-19)13-20(33-34)15-3-5-16(6-4-15)25(35)31-18-9-10-30-14-18;/h3-8,11,13,18-19,23,30,32H,9-10,12,14H2,1-2H3,(H,31,35);1H/t18-,19+,23-;/m1./s1
InChIKeyMOYGJNWRBYCVBT-KQCMKQOESA-N
MW552.00 g/mol
LogP0.30
Rot. Bonds6

About 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

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 (PubChem CID 140622547) has the molecular formula C26H29ClF3N5O3 and a molecular weight of 552.00 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]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride.

Molecular Properties

Compound Name4-[(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
PubChem CID140622547
Molecular FormulaC26H29ClF3N5O3
Molecular Weight552.00 g/mol
Exact Mass551.19
IUPAC Name4-[(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
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N[C@@H]5CC[NH2+]C5)cc4)cc3N2)cc1OC.[Cl-]
InChIInChI=1S/C26H28F3N5O3.ClH/c1-36-21-8-7-17(11-22(21)37-2)19-12-23(26(27,28)29)34-24(32-19)13-20(33-34)15-3-5-16(6-4-15)25(35)31-18-9-10-30-14-18;/h3-8,11,13,18-19,23,30,32H,9-10,12,14H2,1-2H3,(H,31,35);1H/t18-,19+,23-;/m1./s1
InChIKeyMOYGJNWRBYCVBT-KQCMKQOESA-N
XLogP0.30
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
[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
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
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
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
(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137010317
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852956
[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
(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853509
tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 140622540
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126960
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4608746

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]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride?
The IUPAC name of 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) is 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.
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]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride?
The canonical SMILES for 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 is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N[C@@H]5CC[NH2+]C5)cc4)cc3N2)cc1OC.[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]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride?
The InChIKey is MOYGJNWRBYCVBT-KQCMKQOESA-N. The full InChI is InChI=1S/C26H28F3N5O3.ClH/c1-36-21-8-7-17(11-22(21)37-2)19-12-23(26(27,28)29)34-24(32-19)13-20(33-34)15-3-5-16(6-4-15)25(35)31-18-9-10-30-14-18;/h3-8,11,13,18-19,23,30,32H,9-10,12,14H2,1-2H3,(H,31,35);1H/t18-,19+,23-;/m1./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]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride?
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 has a molecular weight of 552.00 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride is sourced from PubChem (CID 140622547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).