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

C28H20F2N6O2 — CID 59362848

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[1-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide
SMILESCn1nc(NC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)c2cc(-c3c[nH]c4ncccc34)ccc21
InChIInChI=1S/C28H20F2N6O2/c1-35-24-9-7-17(21-14-32-25-18(21)4-2-10-31-25)13-20(24)26(34-35)33-27(37)19-5-3-11-36(28(19)38)15-16-6-8-22(29)23(30)12-16/h2-14H,15H2,1H3,(H,31,32)(H,33,34,37)
InChIKeyFMFFTTJWFDQLFW-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.86
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-N-[1-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide (PubChem CID 59362848) has the molecular formula C28H20F2N6O2 and a molecular weight of 510.50 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[1-methyl-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-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide
PubChem CID59362848
Molecular FormulaC28H20F2N6O2
Molecular Weight510.50 g/mol
Exact Mass510.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[1-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide
SMILESCn1nc(NC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)c2cc(-c3c[nH]c4ncccc34)ccc21
InChIInChI=1S/C28H20F2N6O2/c1-35-24-9-7-17(21-14-32-25-18(21)4-2-10-31-25)13-20(24)26(34-35)33-27(37)19-5-3-11-36(28(19)38)15-16-6-8-22(29)23(30)12-16/h2-14H,15H2,1H3,(H,31,32)(H,33,34,37)
InChIKeyFMFFTTJWFDQLFW-UHFFFAOYSA-N
XLogP4.86
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.86
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-methyl-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-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide (CID 59362848) is 1-[(3,4-difluorophenyl)methyl]-N-[1-methyl-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-methyl-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-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide is Cn1nc(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-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide?
The InChIKey is FMFFTTJWFDQLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2/c1-35-24-9-7-17(21-14-32-25-18(21)4-2-10-31-25)13-20(24)26(34-35)33-27(37)19-5-3-11-36(28(19)38)15-16-6-8-22(29)23(30)12-16/h2-14H,15H2,1H3,(H,31,32)(H,33,34,37).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[1-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[1-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide has a molecular weight of 510.50 g/mol, XLogP of 4.86, 5 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-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-3-yl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).