5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide

C29H18F4N6O4S — CID 53261783

IUPAC5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide
SMILESCNC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21
InChIInChI=1S/C29H18F4N6O4S/c1-34-29(41)39-23-7-2-14(8-16(23)12-37-39)15-9-18-19(13-36-28(18)35-11-15)27(40)25-21(32)5-6-22(26(25)33)38-44(42,43)24-10-17(30)3-4-20(24)31/h2-13,38H,1H3,(H,34,41)(H,35,36)
InChIKeyRCEIKVGAMVNMBQ-UHFFFAOYSA-N
MW622.56 g/mol
LogP5.36
Rot. Bonds6

About 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide

5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide (PubChem CID 53261783) has the molecular formula C29H18F4N6O4S and a molecular weight of 622.56 g/mol. Its IUPAC name is 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide.

Molecular Properties

Compound Name5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide
PubChem CID53261783
Molecular FormulaC29H18F4N6O4S
Molecular Weight622.56 g/mol
Exact Mass622.10
IUPAC Name5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide
SMILESCNC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21
InChIInChI=1S/C29H18F4N6O4S/c1-34-29(41)39-23-7-2-14(8-16(23)12-37-39)15-9-18-19(13-36-28(18)35-11-15)27(40)25-21(32)5-6-22(26(25)33)38-44(42,43)24-10-17(30)3-4-20(24)31/h2-13,38H,1H3,(H,34,41)(H,35,36)
InChIKeyRCEIKVGAMVNMBQ-UHFFFAOYSA-N
XLogP5.36
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.56
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide?
The IUPAC name of 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide (CID 53261783) is 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide.
What is the SMILES notation for 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide?
The canonical SMILES for 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide is CNC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21.
What is the InChIKey of 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide?
The InChIKey is RCEIKVGAMVNMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F4N6O4S/c1-34-29(41)39-23-7-2-14(8-16(23)12-37-39)15-9-18-19(13-36-28(18)35-11-15)27(40)25-21(32)5-6-22(26(25)33)38-44(42,43)24-10-17(30)3-4-20(24)31/h2-13,38H,1H3,(H,34,41)(H,35,36).
What are the key properties of 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide?
5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide has a molecular weight of 622.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylindazole-1-carboxamide is sourced from PubChem (CID 53261783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).