2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H22F3N7O4S — CID 155384071

IUPAC2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIInChI=1S/C22H22F3N7O4S/c1-10(22(23,24)25)31-9-12-7-11(8-15(16(12)21(31)34)30-37(2,35)36)14-5-6-32-19(28-14)17(18(26)29-32)20(33)27-13-3-4-13/h5-8,10,13,30H,3-4,9H2,1-2H3,(H2,26,29)(H,27,33)/t10-/m0/s1
InChIKeyDVSVSACTSIIEOY-JTQLQIEISA-N
MW537.52 g/mol
LogP2.15
Rot. Bonds6

About 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384071) has the molecular formula C22H22F3N7O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155384071
Molecular FormulaC22H22F3N7O4S
Molecular Weight537.52 g/mol
Exact Mass537.14
IUPAC Name2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIInChI=1S/C22H22F3N7O4S/c1-10(22(23,24)25)31-9-12-7-11(8-15(16(12)21(31)34)30-37(2,35)36)14-5-6-32-19(28-14)17(18(26)29-32)20(33)27-13-3-4-13/h5-8,10,13,30H,3-4,9H2,1-2H3,(H2,26,29)(H,27,33)/t10-/m0/s1
InChIKeyDVSVSACTSIIEOY-JTQLQIEISA-N
XLogP2.15
TPSA151.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384071) is 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F.
What is the InChIKey of 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DVSVSACTSIIEOY-JTQLQIEISA-N. The full InChI is InChI=1S/C22H22F3N7O4S/c1-10(22(23,24)25)31-9-12-7-11(8-15(16(12)21(31)34)30-37(2,35)36)14-5-6-32-19(28-14)17(18(26)29-32)20(33)27-13-3-4-13/h5-8,10,13,30H,3-4,9H2,1-2H3,(H2,26,29)(H,27,33)/t10-/m0/s1.
What are the key properties of 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 537.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-5-[7-(methanesulfonamido)-1-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).