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

C29H31F2N7O2 — CID 89451260

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C29H31F2N7O2/c1-3-21(4-2)34-27(39)25-8-6-22(15-33-25)35-28(40)26-23-12-19(5-7-24(23)36-37-26)20-11-18(13-32-14-20)16-38-10-9-29(30,31)17-38/h5-8,11-15,21H,3-4,9-10,16-17H2,1-2H3,(H,34,39)(H,35,40)(H,36,37)
InChIKeyFAFOTJDGEOMORL-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.03
Rot. Bonds9

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89451260) 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-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89451260
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C29H31F2N7O2/c1-3-21(4-2)34-27(39)25-8-6-22(15-33-25)35-28(40)26-23-12-19(5-7-24(23)36-37-26)20-11-18(13-32-14-20)16-38-10-9-29(30,31)17-38/h5-8,11-15,21H,3-4,9-10,16-17H2,1-2H3,(H,34,39)(H,35,40)(H,36,37)
InChIKeyFAFOTJDGEOMORL-UHFFFAOYSA-N
XLogP5.03
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.03
H-Bond Donors ≤ 53
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-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89451260) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is CCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is FAFOTJDGEOMORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-3-21(4-2)34-27(39)25-8-6-22(15-33-25)35-28(40)26-23-12-19(5-7-24(23)36-37-26)20-11-18(13-32-14-20)16-38-10-9-29(30,31)17-38/h5-8,11-15,21H,3-4,9-10,16-17H2,1-2H3,(H,34,39)(H,35,40)(H,36,37).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 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-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).