N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide

C31H32F2N6O3S — CID 158141993

IUPACN-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESNc1ncc(C2=CCC(NC3COC3)CC2)c2c1c(-c1ccc(NS(=O)(=O)Cc3ccccc3F)c(F)c1)nn2C1CC1
InChIInChI=1S/C31H32F2N6O3S/c32-25-4-2-1-3-20(25)17-43(40,41)38-27-12-7-19(13-26(27)33)29-28-30(39(37-29)23-10-11-23)24(14-35-31(28)34)18-5-8-21(9-6-18)36-22-15-42-16-22/h1-5,7,12-14,21-23,36,38H,6,8-11,15-17H2,(H2,34,35)
InChIKeyFUBAGCGHCJKLNM-UHFFFAOYSA-N
MW606.70 g/mol
LogP5.16
Rot. Bonds9

About N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide

N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 158141993) has the molecular formula C31H32F2N6O3S and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID158141993
Molecular FormulaC31H32F2N6O3S
Molecular Weight606.70 g/mol
Exact Mass606.22
IUPAC NameN-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESNc1ncc(C2=CCC(NC3COC3)CC2)c2c1c(-c1ccc(NS(=O)(=O)Cc3ccccc3F)c(F)c1)nn2C1CC1
InChIInChI=1S/C31H32F2N6O3S/c32-25-4-2-1-3-20(25)17-43(40,41)38-27-12-7-19(13-26(27)33)29-28-30(39(37-29)23-10-11-23)24(14-35-31(28)34)18-5-8-21(9-6-18)36-22-15-42-16-22/h1-5,7,12-14,21-23,36,38H,6,8-11,15-17H2,(H2,34,35)
InChIKeyFUBAGCGHCJKLNM-UHFFFAOYSA-N
XLogP5.16
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide (CID 158141993) is N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide is Nc1ncc(C2=CCC(NC3COC3)CC2)c2c1c(-c1ccc(NS(=O)(=O)Cc3ccccc3F)c(F)c1)nn2C1CC1.
What is the InChIKey of N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is FUBAGCGHCJKLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3S/c32-25-4-2-1-3-20(25)17-43(40,41)38-27-12-7-19(13-26(27)33)29-28-30(39(37-29)23-10-11-23)24(14-35-31(28)34)18-5-8-21(9-6-18)36-22-15-42-16-22/h1-5,7,12-14,21-23,36,38H,6,8-11,15-17H2,(H2,34,35).
What are the key properties of N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide?
N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 606.70 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 158141993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).