6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide

C29H30F2N4O3 — CID 141465399

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5C[C@H](C)C[C@H](C)C5)cc4)n[nH]c3c2)c1F
InChIInChI=1S/C29H30F2N4O3/c1-16-11-17(2)15-35(14-16)20-8-6-19(7-9-20)32-29(36)28-21-10-5-18(12-22(21)33-34-28)25-26(30)23(37-3)13-24(38-4)27(25)31/h5-10,12-13,16-17H,11,14-15H2,1-4H3,(H,32,36)(H,33,34)/t16-,17+
InChIKeyXXAFEDLTHOURMS-CALCHBBNSA-N
MW520.58 g/mol
LogP6.26
Rot. Bonds6

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide

6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide (PubChem CID 141465399) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide
PubChem CID141465399
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5C[C@H](C)C[C@H](C)C5)cc4)n[nH]c3c2)c1F
InChIInChI=1S/C29H30F2N4O3/c1-16-11-17(2)15-35(14-16)20-8-6-19(7-9-20)32-29(36)28-21-10-5-18(12-22(21)33-34-28)25-26(30)23(37-3)13-24(38-4)27(25)31/h5-10,12-13,16-17H,11,14-15H2,1-4H3,(H,32,36)(H,33,34)/t16-,17+
InChIKeyXXAFEDLTHOURMS-CALCHBBNSA-N
XLogP6.26
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide (CID 141465399) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide is COc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5C[C@H](C)C[C@H](C)C5)cc4)n[nH]c3c2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide?
The InChIKey is XXAFEDLTHOURMS-CALCHBBNSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-16-11-17(2)15-35(14-16)20-8-6-19(7-9-20)32-29(36)28-21-10-5-18(12-22(21)33-34-28)25-26(30)23(37-3)13-24(38-4)27(25)31/h5-10,12-13,16-17H,11,14-15H2,1-4H3,(H,32,36)(H,33,34)/t16-,17+.
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 141465399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).