2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C34H25F2N7O3S — CID 67086355

IUPAC2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCn1nc(Nc2ncccc2C(=O)NCc2ccc(F)c(F)c2)c2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)ccc21
InChIInChI=1S/C34H25F2N7O3S/c1-42-30-14-12-22(27-20-43(33-24(27)9-5-16-38-33)47(45,46)23-7-3-2-4-8-23)18-26(30)32(41-42)40-31-25(10-6-15-37-31)34(44)39-19-21-11-13-28(35)29(36)17-21/h2-18,20H,19H2,1H3,(H,39,44)(H,37,40,41)
InChIKeyFABSKXFEQLJLRX-UHFFFAOYSA-N
MW649.68 g/mol
LogP6.17
Rot. Bonds8

About 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 67086355) has the molecular formula C34H25F2N7O3S and a molecular weight of 649.68 g/mol. Its IUPAC name is 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID67086355
Molecular FormulaC34H25F2N7O3S
Molecular Weight649.68 g/mol
Exact Mass649.17
IUPAC Name2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCn1nc(Nc2ncccc2C(=O)NCc2ccc(F)c(F)c2)c2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)ccc21
InChIInChI=1S/C34H25F2N7O3S/c1-42-30-14-12-22(27-20-43(33-24(27)9-5-16-38-33)47(45,46)23-7-3-2-4-8-23)18-26(30)32(41-42)40-31-25(10-6-15-37-31)34(44)39-19-21-11-13-28(35)29(36)17-21/h2-18,20H,19H2,1H3,(H,39,44)(H,37,40,41)
InChIKeyFABSKXFEQLJLRX-UHFFFAOYSA-N
XLogP6.17
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 67086355) is 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is Cn1nc(Nc2ncccc2C(=O)NCc2ccc(F)c(F)c2)c2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)ccc21.
What is the InChIKey of 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is FABSKXFEQLJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N7O3S/c1-42-30-14-12-22(27-20-43(33-24(27)9-5-16-38-33)47(45,46)23-7-3-2-4-8-23)18-26(30)32(41-42)40-31-25(10-6-15-37-31)34(44)39-19-21-11-13-28(35)29(36)17-21/h2-18,20H,19H2,1H3,(H,39,44)(H,37,40,41).
What are the key properties of 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 649.68 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methylindazol-3-yl]amino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).