2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H31F3N6O4 — CID 155383503

IUPAC2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CCC(C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIInChI=1S/C28H31F3N6O4/c1-14(15-3-4-15)36-13-17-11-16(12-20(21(17)26(36)39)41-28(29,30)31)19-7-10-37-24(34-19)22(23(32)35-37)25(38)33-18-5-8-27(2,40)9-6-18/h7,10-12,14-15,18,40H,3-6,8-9,13H2,1-2H3,(H2,32,35)(H,33,38)/t14-,18?,27?/m0/s1
InChIKeySULSIRXENHFWFG-KCHWRIIZSA-N
MW572.59 g/mol
LogP4.05
Rot. Bonds6

About 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155383503) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155383503
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CCC(C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIInChI=1S/C28H31F3N6O4/c1-14(15-3-4-15)36-13-17-11-16(12-20(21(17)26(36)39)41-28(29,30)31)19-7-10-37-24(34-19)22(23(32)35-37)25(38)33-18-5-8-27(2,40)9-6-18/h7,10-12,14-15,18,40H,3-6,8-9,13H2,1-2H3,(H2,32,35)(H,33,38)/t14-,18?,27?/m0/s1
InChIKeySULSIRXENHFWFG-KCHWRIIZSA-N
XLogP4.05
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155383503) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CCC(C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O.
What is the InChIKey of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SULSIRXENHFWFG-KCHWRIIZSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-14(15-3-4-15)36-13-17-11-16(12-20(21(17)26(36)39)41-28(29,30)31)19-7-10-37-24(34-19)22(23(32)35-37)25(38)33-18-5-8-27(2,40)9-6-18/h7,10-12,14-15,18,40H,3-6,8-9,13H2,1-2H3,(H2,32,35)(H,33,38)/t14-,18?,27?/m0/s1.
What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155383503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).