(5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21ClF3N5O — CID 136621532

IUPAC(5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)nc4)c3N2)cc1
InChIInChI=1S/C22H21ClF3N5O/c1-2-13-3-6-15(7-4-13)17-9-18(22(24,25)26)31-20(30-17)16(12-29-31)21(32)28-11-14-5-8-19(23)27-10-14/h3-8,10,12,17-18,30H,2,9,11H2,1H3,(H,28,32)/t17-,18+/m0/s1
InChIKeyZWJAFOWVWDCQNH-ZWKOTPCHSA-N
MW463.89 g/mol
LogP5.08
Rot. Bonds5

About (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136621532) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136621532
Molecular FormulaC22H21ClF3N5O
Molecular Weight463.89 g/mol
Exact Mass463.14
IUPAC Name(5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)nc4)c3N2)cc1
InChIInChI=1S/C22H21ClF3N5O/c1-2-13-3-6-15(7-4-13)17-9-18(22(24,25)26)31-20(30-17)16(12-29-31)21(32)28-11-14-5-8-19(23)27-10-14/h3-8,10,12,17-18,30H,2,9,11H2,1H3,(H,28,32)/t17-,18+/m0/s1
InChIKeyZWJAFOWVWDCQNH-ZWKOTPCHSA-N
XLogP5.08
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136621532) is (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)nc4)c3N2)cc1.
What is the InChIKey of (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZWJAFOWVWDCQNH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c1-2-13-3-6-15(7-4-13)17-9-18(22(24,25)26)31-20(30-17)16(12-29-31)21(32)28-11-14-5-8-19(23)27-10-14/h3-8,10,12,17-18,30H,2,9,11H2,1H3,(H,28,32)/t17-,18+/m0/s1.
What are the key properties of (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 463.89 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136621532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).