N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide

C19H24ClFN6O3S — CID 165125817

IUPACN-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-n1nc(NCCN(C)CCF)c2cnc(Cl)cc21
InChIInChI=1S/C19H24ClFN6O3S/c1-26(8-6-21)9-7-22-19-14-12-23-18(20)11-16(14)27(24-19)15-5-4-13(10-17(15)30-2)25-31(3,28)29/h4-5,10-12,25H,6-9H2,1-3H3,(H,22,24)
InChIKeyOZDKKNUQESJLBK-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.77
Rot. Bonds10

About N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide

N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide (PubChem CID 165125817) has the molecular formula C19H24ClFN6O3S and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide
PubChem CID165125817
Molecular FormulaC19H24ClFN6O3S
Molecular Weight470.96 g/mol
Exact Mass470.13
IUPAC NameN-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1-n1nc(NCCN(C)CCF)c2cnc(Cl)cc21
InChIInChI=1S/C19H24ClFN6O3S/c1-26(8-6-21)9-7-22-19-14-12-23-18(20)11-16(14)27(24-19)15-5-4-13(10-17(15)30-2)25-31(3,28)29/h4-5,10-12,25H,6-9H2,1-3H3,(H,22,24)
InChIKeyOZDKKNUQESJLBK-UHFFFAOYSA-N
XLogP2.77
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide (CID 165125817) is N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1-n1nc(NCCN(C)CCF)c2cnc(Cl)cc21.
What is the InChIKey of N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide?
The InChIKey is OZDKKNUQESJLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN6O3S/c1-26(8-6-21)9-7-22-19-14-12-23-18(20)11-16(14)27(24-19)15-5-4-13(10-17(15)30-2)25-31(3,28)29/h4-5,10-12,25H,6-9H2,1-3H3,(H,22,24).
What are the key properties of N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide?
N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide has a molecular weight of 470.96 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-chloro-3-[2-[2-fluoroethyl(methyl)amino]ethylamino]pyrazolo[4,3-c]pyridin-1-yl]-3-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 165125817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).