5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

C29H31F2N7O2 — CID 118382274

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC(C)O1
InChIInChI=1S/C29H31F2N7O2/c1-18-14-38(15-19(2)40-18)26-6-4-23(13-33-26)34-28(39)27-24-10-21(3-5-25(24)35-36-27)22-9-20(11-32-12-22)16-37-8-7-29(30,31)17-37/h3-6,9-13,18-19H,7-8,14-17H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyJMDUSBRDURFSHI-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.73
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118382274) 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-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118382274
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC(C)O1
InChIInChI=1S/C29H31F2N7O2/c1-18-14-38(15-19(2)40-18)26-6-4-23(13-33-26)34-28(39)27-24-10-21(3-5-25(24)35-36-27)22-9-20(11-32-12-22)16-37-8-7-29(30,31)17-37/h3-6,9-13,18-19H,7-8,14-17H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyJMDUSBRDURFSHI-UHFFFAOYSA-N
XLogP4.73
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.73
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-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118382274) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is CC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC(C)O1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is JMDUSBRDURFSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-18-14-38(15-19(2)40-18)26-6-4-23(13-33-26)34-28(39)27-24-10-21(3-5-25(24)35-36-27)22-9-20(11-32-12-22)16-37-8-7-29(30,31)17-37/h3-6,9-13,18-19H,7-8,14-17H2,1-2H3,(H,34,39)(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 4.73, 6 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-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118382274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).