2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide

C19H20N4O — CID 154588406

IUPAC2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])[C@H]1c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIInChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1/i2D2,4D2,10D2,11D2
InChIKeyPCHKPVIQAHNQLW-WGKWOQALSA-N
MW328.44 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide

2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide (PubChem CID 154588406) has the molecular formula C19H20N4O and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide
PubChem CID154588406
Molecular FormulaC19H20N4O
Molecular Weight328.44 g/mol
Exact Mass328.21
IUPAC Name2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])[C@H]1c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIInChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1/i2D2,4D2,10D2,11D2
InChIKeyPCHKPVIQAHNQLW-WGKWOQALSA-N
XLogP2.59
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,2-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588339
2-[4-(5,5-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588348
2-[4-(2-deuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588459
2-(4-cyclohexylphenyl)indazole-7-carboxamide
CID 129198392
ethane;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 176571066
2-[4-[(3S)-1-iodopiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 166999995
2-[4-[(3S)-4-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3R)-4-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-(4-deuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide;2-[4-(5-deuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide;3-deuterio-2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;3-deuterio-2-[4-[(3R)-piperidin-3-yl]phenyl]indazole-7-carboxamide;3-deuterio-2-(4-piperidin-3-ylphenyl)indazole-7-carboxamide;4-deuterio-2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;4-deuterio-2-[4-[(3R)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 161044124
2-[2,3,5,6-tetradeuterio-4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 154588359
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;3,3,3-trifluoropropanoic acid
CID 118451760
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate
CID 159354523
2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
CID 170171391
methyl 2-(4-piperidin-4-ylphenyl)indazole-7-carboxylate
CID 44550352

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
The IUPAC name of 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide (CID 154588406) is 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide is [2H]C1([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])[C@H]1c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1.
What is the InChIKey of 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
The InChIKey is PCHKPVIQAHNQLW-WGKWOQALSA-N. The full InChI is InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1/i2D2,4D2,10D2,11D2.
What are the key properties of 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-2,2,4,4,5,5,6,6-octadeuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 154588406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).