1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide

C29H22F2N6O2 — CID 59362370

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide
SMILESCCn1nc(NC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)c2cc(-c3c[nH]c4ncccc34)ccc21
InChIInChI=1S/C29H22F2N6O2/c1-2-37-25-10-8-18(22-15-33-26-19(22)5-3-11-32-26)14-21(25)27(35-37)34-28(38)20-6-4-12-36(29(20)39)16-17-7-9-23(30)24(31)13-17/h3-15H,2,16H2,1H3,(H,32,33)(H,34,35,38)
InChIKeyNDYNUMKXTCSXMJ-UHFFFAOYSA-N
MW524.53 g/mol
LogP5.34
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide (PubChem CID 59362370) has the molecular formula C29H22F2N6O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide
PubChem CID59362370
Molecular FormulaC29H22F2N6O2
Molecular Weight524.53 g/mol
Exact Mass524.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide
SMILESCCn1nc(NC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)c2cc(-c3c[nH]c4ncccc34)ccc21
InChIInChI=1S/C29H22F2N6O2/c1-2-37-25-10-8-18(22-15-33-26-19(22)5-3-11-32-26)14-21(25)27(35-37)34-28(38)20-6-4-12-36(29(20)39)16-17-7-9-23(30)24(31)13-17/h3-15H,2,16H2,1H3,(H,32,33)(H,34,35,38)
InChIKeyNDYNUMKXTCSXMJ-UHFFFAOYSA-N
XLogP5.34
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide (CID 59362370) is 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide is CCn1nc(NC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)c2cc(-c3c[nH]c4ncccc34)ccc21.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide?
The InChIKey is NDYNUMKXTCSXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O2/c1-2-37-25-10-8-18(22-15-33-26-19(22)5-3-11-32-26)14-21(25)27(35-37)34-28(38)20-6-4-12-36(29(20)39)16-17-7-9-23(30)24(31)13-17/h3-15H,2,16H2,1H3,(H,32,33)(H,34,35,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[1-ethyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).