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

C21H21F3N4O5 — CID 1165791

IUPAC(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc(OC)c1OC
InChIInChI=1S/C21H21F3N4O5/c1-30-15-7-11(8-16(31-2)19(15)32-3)25-20(29)13-10-18-26-12(14-5-4-6-33-14)9-17(21(22,23)24)28(18)27-13/h4-8,10,12,17,26H,9H2,1-3H3,(H,25,29)/t12-,17+/m0/s1
InChIKeyKHPKBYYILFXKNF-YVEFUNNKSA-N
MW466.42 g/mol
LogP4.41
Rot. Bonds6

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

(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1165791) has the molecular formula C21H21F3N4O5 and a molecular weight of 466.42 g/mol. Its IUPAC name is (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1165791
Molecular FormulaC21H21F3N4O5
Molecular Weight466.42 g/mol
Exact Mass466.15
IUPAC Name(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc(OC)c1OC
InChIInChI=1S/C21H21F3N4O5/c1-30-15-7-11(8-16(31-2)19(15)32-3)25-20(29)13-10-18-26-12(14-5-4-6-33-14)9-17(21(22,23)24)28(18)27-13/h4-8,10,12,17,26H,9H2,1-3H3,(H,25,29)/t12-,17+/m0/s1
InChIKeyKHPKBYYILFXKNF-YVEFUNNKSA-N
XLogP4.41
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5R,7R)-5-(furan-2-yl)-N-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165754
5-(furan-2-yl)-N-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3148236
(5R,7R)-N-(5-chloro-2-methoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013265
(5R,7R)-N-(4-chlorophenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 993715
(5S,7S)-5-(furan-2-yl)-N-[2-[(1R)-1-hydroxyethyl]-4,5-dimethoxyphenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136818078
(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223469
(5S,7R)-5-(furan-2-yl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165719
(5R,7R)-5-(furan-2-yl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 822214
N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3148245
(5S,7S)-5-(furan-2-yl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165738
(5S,7R)-5-(furan-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135814189
(5R,7S)-5-(furan-2-yl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135954521

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1165791) is (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc(OC)c1OC.
What is the InChIKey of (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KHPKBYYILFXKNF-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H21F3N4O5/c1-30-15-7-11(8-16(31-2)19(15)32-3)25-20(29)13-10-18-26-12(14-5-4-6-33-14)9-17(21(22,23)24)28(18)27-13/h4-8,10,12,17,26H,9H2,1-3H3,(H,25,29)/t12-,17+/m0/s1.
What are the key properties of (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1165791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).