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

C29H30F2N6O2 — CID 118381432

IUPAC5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12
InChIInChI=1S/C29H30F2N6O2/c30-24-15-19(18-36-8-2-1-3-9-36)14-22(27(24)31)20-4-6-25-23(16-20)28(35-34-25)29(38)33-21-5-7-26(32-17-21)37-10-12-39-13-11-37/h4-7,14-17H,1-3,8-13,18H2,(H,33,38)(H,34,35)
InChIKeyBGRLBBUFJKGYQW-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.98
Rot. Bonds6

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

5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 118381432) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID118381432
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)c1n[nH]c2ccc(-c3cc(CN4CCCCC4)cc(F)c3F)cc12
InChIInChI=1S/C29H30F2N6O2/c30-24-15-19(18-36-8-2-1-3-9-36)14-22(27(24)31)20-4-6-25-23(16-20)28(35-34-25)29(38)33-21-5-7-26(32-17-21)37-10-12-39-13-11-37/h4-7,14-17H,1-3,8-13,18H2,(H,33,38)(H,34,35)
InChIKeyBGRLBBUFJKGYQW-UHFFFAOYSA-N
XLogP4.98
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.98
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-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 118381432) is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-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-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide is O=C(Nc1ccc(N2CCOCC2)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-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is BGRLBBUFJKGYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c30-24-15-19(18-36-8-2-1-3-9-36)14-22(27(24)31)20-4-6-25-23(16-20)28(35-34-25)29(38)33-21-5-7-26(32-17-21)37-10-12-39-13-11-37/h4-7,14-17H,1-3,8-13,18H2,(H,33,38)(H,34,35).
What are the key properties of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 4.98, 6 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-yl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).