5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C29H31F2N7O — CID 89450493

IUPAC5-[5-[(4,4-difluoropiperidin-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)CC4)c3)cc12
InChIInChI=1S/C29H31F2N7O/c30-29(31)7-11-38(12-8-29)18-20-13-22(16-32-15-20)21-3-6-26-25(14-21)27(36-35-26)28(39)34-23-4-5-24(33-17-23)19-37-9-1-2-10-37/h3-6,13-17H,1-2,7-12,18-19H2,(H,34,39)(H,35,36)
InChIKeyCPZVPPXLPRFXJZ-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.10
Rot. Bonds7

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450493) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450493
Molecular FormulaC29H31F2N7O
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC Name5-[5-[(4,4-difluoropiperidin-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)CC4)c3)cc12
InChIInChI=1S/C29H31F2N7O/c30-29(31)7-11-38(12-8-29)18-20-13-22(16-32-15-20)21-3-6-26-25(14-21)27(36-35-26)28(39)34-23-4-5-24(33-17-23)19-37-9-1-2-10-37/h3-6,13-17H,1-2,7-12,18-19H2,(H,34,39)(H,35,36)
InChIKeyCPZVPPXLPRFXJZ-UHFFFAOYSA-N
XLogP5.10
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450493) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-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)CC4)c3)cc12.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is CPZVPPXLPRFXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O/c30-29(31)7-11-38(12-8-29)18-20-13-22(16-32-15-20)21-3-6-26-25(14-21)27(36-35-26)28(39)34-23-4-5-24(33-17-23)19-37-9-1-2-10-37/h3-6,13-17H,1-2,7-12,18-19H2,(H,34,39)(H,35,36).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).