5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C30H32F2N6O2 — CID 118382423

IUPAC5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)nc1)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12
InChIInChI=1S/C30H32F2N6O2/c31-26-15-20(18-37-8-2-1-3-9-37)14-24(28(26)32)21-4-7-27-25(16-21)29(36-35-27)30(39)34-22-5-6-23(33-17-22)19-38-10-12-40-13-11-38/h4-7,14-17H,1-3,8-13,18-19H2,(H,34,39)(H,35,36)
InChIKeyQIHRPXBZMLTHSD-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.97
Rot. Bonds7

About 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118382423) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118382423
Molecular FormulaC30H32F2N6O2
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Name5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)nc1)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12
InChIInChI=1S/C30H32F2N6O2/c31-26-15-20(18-37-8-2-1-3-9-37)14-24(28(26)32)21-4-7-27-25(16-21)29(36-35-27)30(39)34-22-5-6-23(33-17-22)19-38-10-12-40-13-11-38/h4-7,14-17H,1-3,8-13,18-19H2,(H,34,39)(H,35,36)
InChIKeyQIHRPXBZMLTHSD-UHFFFAOYSA-N
XLogP4.97
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118382423) is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(CN2CCOCC2)nc1)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12.
What is the InChIKey of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is QIHRPXBZMLTHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c31-26-15-20(18-37-8-2-1-3-9-37)14-24(28(26)32)21-4-7-27-25(16-21)29(36-35-27)30(39)34-22-5-6-23(33-17-22)19-38-10-12-40-13-11-38/h4-7,14-17H,1-3,8-13,18-19H2,(H,34,39)(H,35,36).
What are the key properties of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118382423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).