N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide

C30H31ClF2N6O3S — CID 172719703

About N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 172719703) has the molecular formula C30H31ClF2N6O3S and a molecular weight of 629.13 g/mol. Its IUPAC name is N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
• PubChem CID: 172719703
• Molecular Formula: C30H31ClF2N6O3S
• Molecular Weight: 629.13 g/mol
• Exact Mass: 628.18
• IUPAC Name: N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide
• SMILES: CC(C)c1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2F)c2c(N)ncc(C3=CC[C@@H](NC4COC4)CC3)n12
• InChI: InChI=1S/C30H31ClF2N6O3S/c1-16(2)30-37-27(20-11-23(33)24(12-22(20)32)38-43(40,41)26-6-4-3-5-21(26)31)28-29(34)35-13-25(39(28)30)17-7-9-18(10-8-17)36-19-14-42-15-19/h3-7,11-13,16,18-19,36,38H,8-10,14-15H2,1-2H3,(H2,34,35)/t18-/m1/s1
• InChIKey: GIMDDWOCMCIXQK-GOSISDBHSA-N
• XLogP: 5.76
• TPSA: 123.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.13
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?

The IUPAC name of N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide (CID 172719703) is N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide.

What is the SMILES notation for N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?

The canonical SMILES for N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide is CC(C)c1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2F)c2c(N)ncc(C3=CC[C@@H](NC4COC4)CC3)n12.

What is the InChIKey of N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?

The InChIKey is GIMDDWOCMCIXQK-GOSISDBHSA-N. The full InChI is InChI=1S/C30H31ClF2N6O3S/c1-16(2)30-37-27(20-11-23(33)24(12-22(20)32)38-43(40,41)26-6-4-3-5-21(26)31)28-29(34)35-13-25(39(28)30)17-7-9-18(10-8-17)36-19-14-42-15-19/h3-7,11-13,16,18-19,36,38H,8-10,14-15H2,1-2H3,(H2,34,35)/t18-/m1/s1.

What are the key properties of N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide?

N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 629.13 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-amino-5-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2,5-difluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 172719703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).