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

C22H21ClF3N5O2S2 — CID 137027583

IUPAC(5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)c2C(N)=O)C1
InChIInChI=1S/C22H21ClF3N5O2S2/c1-9-4-5-10-13(7-9)35-21(15(10)18(27)32)29-20(33)17-16(23)19-28-11(12-3-2-6-34-12)8-14(22(24,25)26)31(19)30-17/h2-3,6,9,11,14,28H,4-5,7-8H2,1H3,(H2,27,32)(H,29,33)/t9-,11+,14+/m1/s1
InChIKeyUIPFFXIQDXGYJL-PUYPPJJSSA-N
MW544.02 g/mol
LogP5.80
Rot. Bonds4

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

(5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 137027583) has the molecular formula C22H21ClF3N5O2S2 and a molecular weight of 544.02 g/mol. Its IUPAC name is (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID137027583
Molecular FormulaC22H21ClF3N5O2S2
Molecular Weight544.02 g/mol
Exact Mass543.08
IUPAC Name(5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)c2C(N)=O)C1
InChIInChI=1S/C22H21ClF3N5O2S2/c1-9-4-5-10-13(7-9)35-21(15(10)18(27)32)29-20(33)17-16(23)19-28-11(12-3-2-6-34-12)8-14(22(24,25)26)31(19)30-17/h2-3,6,9,11,14,28H,4-5,7-8H2,1H3,(H2,27,32)(H,29,33)/t9-,11+,14+/m1/s1
InChIKeyUIPFFXIQDXGYJL-PUYPPJJSSA-N
XLogP5.80
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.02
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136695629
(5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135593768
3-chloro-N-(3-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133756
(5S,7S)-3-chloro-N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012958
(5S,7R)-3-chloro-N-(2-ethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012738
(5S,7S)-3-chloro-N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126887
(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126861
(5S,7S)-3-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126897
ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136836715
propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136718820
(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 899640
3-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4649656

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 137027583) is (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)c2C(N)=O)C1.
What is the InChIKey of (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is UIPFFXIQDXGYJL-PUYPPJJSSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2S2/c1-9-4-5-10-13(7-9)35-21(15(10)18(27)32)29-20(33)17-16(23)19-28-11(12-3-2-6-34-12)8-14(22(24,25)26)31(19)30-17/h2-3,6,9,11,14,28H,4-5,7-8H2,1H3,(H2,27,32)(H,29,33)/t9-,11+,14+/m1/s1.
What are the key properties of (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 544.02 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 137027583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).