N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide

C30H32F2N6O3S — CID 175200278

IUPACN-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCCn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)c(F)c2)c2c(N)ncc(C3=CC[C@H](NC4COC4)CC3)c21
InChIInChI=1S/C30H32F2N6O3S/c1-3-38-29-23(18-4-7-20(8-5-18)35-21-15-41-16-21)14-34-30(33)27(29)28(36-38)19-6-11-26(25(32)13-19)37-42(39,40)22-9-10-24(31)17(2)12-22/h4,6,9-14,20-21,35,37H,3,5,7-8,15-16H2,1-2H3,(H2,33,34)/t20-/m0/s1
InChIKeySLMZEERPZVEFHU-FQEVSTJZSA-N
MW594.69 g/mol
LogP5.01
Rot. Bonds8

About N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide

N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 175200278) has the molecular formula C30H32F2N6O3S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID175200278
Molecular FormulaC30H32F2N6O3S
Molecular Weight594.69 g/mol
Exact Mass594.22
IUPAC NameN-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCCn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)c(F)c2)c2c(N)ncc(C3=CC[C@H](NC4COC4)CC3)c21
InChIInChI=1S/C30H32F2N6O3S/c1-3-38-29-23(18-4-7-20(8-5-18)35-21-15-41-16-21)14-34-30(33)27(29)28(36-38)19-6-11-26(25(32)13-19)37-42(39,40)22-9-10-24(31)17(2)12-22/h4,6,9-14,20-21,35,37H,3,5,7-8,15-16H2,1-2H3,(H2,33,34)/t20-/m0/s1
InChIKeySLMZEERPZVEFHU-FQEVSTJZSA-N
XLogP5.01
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide (CID 175200278) is N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide is CCn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)c(F)c2)c2c(N)ncc(C3=CC[C@H](NC4COC4)CC3)c21.
What is the InChIKey of N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is SLMZEERPZVEFHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32F2N6O3S/c1-3-38-29-23(18-4-7-20(8-5-18)35-21-15-41-16-21)14-34-30(33)27(29)28(36-38)19-6-11-26(25(32)13-19)37-42(39,40)22-9-10-24(31)17(2)12-22/h4,6,9-14,20-21,35,37H,3,5,7-8,15-16H2,1-2H3,(H2,33,34)/t20-/m0/s1.
What are the key properties of N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 594.69 g/mol, XLogP of 5.01, 8 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-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 175200278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).