N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide

C29H35ClN8O2S — CID 118874212

IUPACN-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC=C(Nc1cc(-c2cnc(Cl)c(NS(C)(=O)=O)c2)cc2[nH]ncc12)c1cccc(CN2CCN(C(C)C)C(C)C2)n1
InChIInChI=1S/C29H35ClN8O2S/c1-18(2)38-10-9-37(16-19(38)3)17-23-7-6-8-25(34-23)20(4)33-26-11-21(12-27-24(26)15-32-35-27)22-13-28(29(30)31-14-22)36-41(5,39)40/h6-8,11-15,18-19,33,36H,4,9-10,16-17H2,1-3,5H3,(H,32,35)
InChIKeyPJBSOBBEIZDIHB-UHFFFAOYSA-N
MW595.17 g/mol
LogP5.04
Rot. Bonds9

About N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 118874212) has the molecular formula C29H35ClN8O2S and a molecular weight of 595.17 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID118874212
Molecular FormulaC29H35ClN8O2S
Molecular Weight595.17 g/mol
Exact Mass594.23
IUPAC NameN-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC=C(Nc1cc(-c2cnc(Cl)c(NS(C)(=O)=O)c2)cc2[nH]ncc12)c1cccc(CN2CCN(C(C)C)C(C)C2)n1
InChIInChI=1S/C29H35ClN8O2S/c1-18(2)38-10-9-37(16-19(38)3)17-23-7-6-8-25(34-23)20(4)33-26-11-21(12-27-24(26)15-32-35-27)22-13-28(29(30)31-14-22)36-41(5,39)40/h6-8,11-15,18-19,33,36H,4,9-10,16-17H2,1-3,5H3,(H,32,35)
InChIKeyPJBSOBBEIZDIHB-UHFFFAOYSA-N
XLogP5.04
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.17
LogP ≤ 55.04
H-Bond Donors ≤ 53
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-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide (CID 118874212) is N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide is C=C(Nc1cc(-c2cnc(Cl)c(NS(C)(=O)=O)c2)cc2[nH]ncc12)c1cccc(CN2CCN(C(C)C)C(C)C2)n1.
What is the InChIKey of N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is PJBSOBBEIZDIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O2S/c1-18(2)38-10-9-37(16-19(38)3)17-23-7-6-8-25(34-23)20(4)33-26-11-21(12-27-24(26)15-32-35-27)22-13-28(29(30)31-14-22)36-41(5,39)40/h6-8,11-15,18-19,33,36H,4,9-10,16-17H2,1-3,5H3,(H,32,35).
What are the key properties of N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 595.17 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[1-[6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethenylamino]-1H-indazol-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 118874212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).