3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide

C20H18F2N6O — CID 176732929

IUPAC3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide
SMILESCN1CCC[C@@H]1c1cc2ncc(NC(=O)c3ccc4c(F)[nH]nc4c3F)cc2[nH]1
InChIInChI=1S/C20H18F2N6O/c1-28-6-2-3-16(28)15-8-13-14(25-15)7-10(9-23-13)24-20(29)11-4-5-12-18(17(11)21)26-27-19(12)22/h4-5,7-9,16,25H,2-3,6H2,1H3,(H,24,29)(H,26,27)/t16-/m1/s1
InChIKeyVJOKXAKCYQUIDF-MRXNPFEDSA-N
MW396.40 g/mol
LogP3.74
Rot. Bonds3

About 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide

3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide (PubChem CID 176732929) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide.

Molecular Properties

Compound Name3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide
PubChem CID176732929
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide
SMILESCN1CCC[C@@H]1c1cc2ncc(NC(=O)c3ccc4c(F)[nH]nc4c3F)cc2[nH]1
InChIInChI=1S/C20H18F2N6O/c1-28-6-2-3-16(28)15-8-13-14(25-15)7-10(9-23-13)24-20(29)11-4-5-12-18(17(11)21)26-27-19(12)22/h4-5,7-9,16,25H,2-3,6H2,1H3,(H,24,29)(H,26,27)/t16-/m1/s1
InChIKeyVJOKXAKCYQUIDF-MRXNPFEDSA-N
XLogP3.74
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide?
The IUPAC name of 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide (CID 176732929) is 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide.
What is the SMILES notation for 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide?
The canonical SMILES for 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide is CN1CCC[C@@H]1c1cc2ncc(NC(=O)c3ccc4c(F)[nH]nc4c3F)cc2[nH]1.
What is the InChIKey of 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide?
The InChIKey is VJOKXAKCYQUIDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-28-6-2-3-16(28)15-8-13-14(25-15)7-10(9-23-13)24-20(29)11-4-5-12-18(17(11)21)26-27-19(12)22/h4-5,7-9,16,25H,2-3,6H2,1H3,(H,24,29)(H,26,27)/t16-/m1/s1.
What are the key properties of 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide?
3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-difluoro-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2H-indazole-6-carboxamide is sourced from PubChem (CID 176732929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).