5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C28H29F2N7O — CID 89450494

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C28H29F2N7O/c29-28(30)7-10-37(18-28)16-19-11-21(14-31-13-19)20-3-6-25-24(12-20)26(35-34-25)27(38)33-22-4-5-23(32-15-22)17-36-8-1-2-9-36/h3-6,11-15H,1-2,7-10,16-18H2,(H,33,38)(H,34,35)
InChIKeyKIVTWBPJICQXFR-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.71
Rot. Bonds7

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450494) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450494
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C28H29F2N7O/c29-28(30)7-10-37(18-28)16-19-11-21(14-31-13-19)20-3-6-25-24(12-20)26(35-34-25)27(38)33-22-4-5-23(32-15-22)17-36-8-1-2-9-36/h3-6,11-15H,1-2,7-10,16-18H2,(H,33,38)(H,34,35)
InChIKeyKIVTWBPJICQXFR-UHFFFAOYSA-N
XLogP4.71
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450494) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(CN2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is KIVTWBPJICQXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c29-28(30)7-10-37(18-28)16-19-11-21(14-31-13-19)20-3-6-25-24(12-20)26(35-34-25)27(38)33-22-4-5-23(32-15-22)17-36-8-1-2-9-36/h3-6,11-15H,1-2,7-10,16-18H2,(H,33,38)(H,34,35).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).