(5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H14ClF3N4O2S — CID 1127738

IUPAC(5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C17H14ClF3N4O2S/c18-13-14(16(26)22-8-9-3-2-6-28-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-1-5-27-11/h1-6,10,12,23H,7-8H2,(H,22,26)/t10-,12+/m0/s1
InChIKeyQWEBPXLVJBQLNB-CMPLNLGQSA-N
MW430.84 g/mol
LogP4.78
Rot. Bonds4

About (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1127738) has the molecular formula C17H14ClF3N4O2S and a molecular weight of 430.84 g/mol. Its IUPAC name is (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1127738
Molecular FormulaC17H14ClF3N4O2S
Molecular Weight430.84 g/mol
Exact Mass430.05
IUPAC Name(5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C17H14ClF3N4O2S/c18-13-14(16(26)22-8-9-3-2-6-28-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-1-5-27-11/h1-6,10,12,23H,7-8H2,(H,22,26)/t10-,12+/m0/s1
InChIKeyQWEBPXLVJBQLNB-CMPLNLGQSA-N
XLogP4.78
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1127738) is (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QWEBPXLVJBQLNB-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2S/c18-13-14(16(26)22-8-9-3-2-6-28-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-1-5-27-11/h1-6,10,12,23H,7-8H2,(H,22,26)/t10-,12+/m0/s1.
What are the key properties of (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 430.84 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1127738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).