5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide

C29H31F2N7O2 — CID 118381640

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIInChI=1S/C29H31F2N7O2/c1-37-9-6-23(7-10-37)40-26-5-3-22(16-33-26)34-28(39)27-24-13-20(2-4-25(24)35-36-27)21-12-19(14-32-15-21)17-38-11-8-29(30,31)18-38/h2-5,12-16,23H,6-11,17-18H2,1H3,(H,34,39)(H,35,36)
InChIKeyCFNCLMNLWPBVSZ-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.59
Rot. Bonds7

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381640) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381640
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIInChI=1S/C29H31F2N7O2/c1-37-9-6-23(7-10-37)40-26-5-3-22(16-33-26)34-28(39)27-24-13-20(2-4-25(24)35-36-27)21-12-19(14-32-15-21)17-38-11-8-29(30,31)18-38/h2-5,12-16,23H,6-11,17-18H2,1H3,(H,34,39)(H,35,36)
InChIKeyCFNCLMNLWPBVSZ-UHFFFAOYSA-N
XLogP4.59
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381640) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCC(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is CFNCLMNLWPBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-37-9-6-23(7-10-37)40-26-5-3-22(16-33-26)34-28(39)27-24-13-20(2-4-25(24)35-36-27)21-12-19(14-32-15-21)17-38-11-8-29(30,31)18-38/h2-5,12-16,23H,6-11,17-18H2,1H3,(H,34,39)(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).