N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C30H34ClFN6O3S — CID 162391241

IUPACN-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCOCCN[C@H]1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1
InChIInChI=1S/C30H34ClFN6O3S/c1-18(2)38-29-22(19-8-11-21(12-9-19)34-14-15-41-3)17-35-30(33)27(29)28(36-38)20-10-13-25(24(32)16-20)37-42(39,40)26-7-5-4-6-23(26)31/h4-8,10,13,16-18,21,34,37H,9,11-12,14-15H2,1-3H3,(H2,33,35)/t21-/m0/s1
InChIKeyICZIASBAXKXGOR-NRFANRHFSA-N
MW613.16 g/mol
LogP6.03
Rot. Bonds10

About N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 162391241) has the molecular formula C30H34ClFN6O3S and a molecular weight of 613.16 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID162391241
Molecular FormulaC30H34ClFN6O3S
Molecular Weight613.16 g/mol
Exact Mass612.21
IUPAC NameN-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCOCCN[C@H]1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1
InChIInChI=1S/C30H34ClFN6O3S/c1-18(2)38-29-22(19-8-11-21(12-9-19)34-14-15-41-3)17-35-30(33)27(29)28(36-38)20-10-13-25(24(32)16-20)37-42(39,40)26-7-5-4-6-23(26)31/h4-8,10,13,16-18,21,34,37H,9,11-12,14-15H2,1-3H3,(H2,33,35)/t21-/m0/s1
InChIKeyICZIASBAXKXGOR-NRFANRHFSA-N
XLogP6.03
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 162391241) is N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is COCCN[C@H]1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)nn(C(C)C)c23)CC1.
What is the InChIKey of N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is ICZIASBAXKXGOR-NRFANRHFSA-N. The full InChI is InChI=1S/C30H34ClFN6O3S/c1-18(2)38-29-22(19-8-11-21(12-9-19)34-14-15-41-3)17-35-30(33)27(29)28(36-38)20-10-13-25(24(32)16-20)37-42(39,40)26-7-5-4-6-23(26)31/h4-8,10,13,16-18,21,34,37H,9,11-12,14-15H2,1-3H3,(H2,33,35)/t21-/m0/s1.
What are the key properties of N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 613.16 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 162391241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).