2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide

C24H28F3N7O3 — CID 162546464

IUPAC2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide
SMILES[H]/N=C(\C)CCN(C)C(=O)CN1C[C@H](C)n2nc(-c3ccc(C4=NC4)cc3N(O)CC(F)(F)F)cc2C1=O
InChIInChI=1S/C24H28F3N7O3/c1-14(28)6-7-31(3)22(35)12-32-11-15(2)34-21(23(32)36)9-18(30-34)17-5-4-16(19-10-29-19)8-20(17)33(37)13-24(25,26)27/h4-5,8-9,15,28,37H,6-7,10-13H2,1-3H3/b28-14+/t15-/m0/s1
InChIKeyCBRYWUZPWOOXCB-AYLNWMBDSA-N
MW519.53 g/mol
LogP3.02
Rot. Bonds9

About 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide

2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide (PubChem CID 162546464) has the molecular formula C24H28F3N7O3 and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide
PubChem CID162546464
Molecular FormulaC24H28F3N7O3
Molecular Weight519.53 g/mol
Exact Mass519.22
IUPAC Name2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide
SMILES[H]/N=C(\C)CCN(C)C(=O)CN1C[C@H](C)n2nc(-c3ccc(C4=NC4)cc3N(O)CC(F)(F)F)cc2C1=O
InChIInChI=1S/C24H28F3N7O3/c1-14(28)6-7-31(3)22(35)12-32-11-15(2)34-21(23(32)36)9-18(30-34)17-5-4-16(19-10-29-19)8-20(17)33(37)13-24(25,26)27/h4-5,8-9,15,28,37H,6-7,10-13H2,1-3H3/b28-14+/t15-/m0/s1
InChIKeyCBRYWUZPWOOXCB-AYLNWMBDSA-N
XLogP3.02
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide?
The IUPAC name of 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide (CID 162546464) is 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide.
What is the SMILES notation for 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide?
The canonical SMILES for 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide is [H]/N=C(\C)CCN(C)C(=O)CN1C[C@H](C)n2nc(-c3ccc(C4=NC4)cc3N(O)CC(F)(F)F)cc2C1=O.
What is the InChIKey of 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide?
The InChIKey is CBRYWUZPWOOXCB-AYLNWMBDSA-N. The full InChI is InChI=1S/C24H28F3N7O3/c1-14(28)6-7-31(3)22(35)12-32-11-15(2)34-21(23(32)36)9-18(30-34)17-5-4-16(19-10-29-19)8-20(17)33(37)13-24(25,26)27/h4-5,8-9,15,28,37H,6-7,10-13H2,1-3H3/b28-14+/t15-/m0/s1.
What are the key properties of 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide?
2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide has a molecular weight of 519.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-2-[4-(2H-azirin-3-yl)-2-[hydroxy(2,2,2-trifluoroethyl)amino]phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-iminobutyl)-N-methylacetamide is sourced from PubChem (CID 162546464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).