N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

C30H28F4N6O2 — CID 70652325

IUPACN-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C30H28F4N6O2/c1-39-13-19-10-17(6-8-25(19)38-39)28-22-11-18(7-9-26(22)36-37-28)29(41)35-21-12-20(30(32,33)34)14-40(15-21)16-23-24(31)4-3-5-27(23)42-2/h3-11,13,20-21H,12,14-16H2,1-2H3,(H,35,41)(H,36,37)/t20-,21+/m1/s1
InChIKeyCTWVWEOBRMGXCA-RTWAWAEBSA-N
MW580.59 g/mol
LogP5.45
Rot. Bonds6

About N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (PubChem CID 70652325) has the molecular formula C30H28F4N6O2 and a molecular weight of 580.59 g/mol. Its IUPAC name is N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
PubChem CID70652325
Molecular FormulaC30H28F4N6O2
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC NameN-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C30H28F4N6O2/c1-39-13-19-10-17(6-8-25(19)38-39)28-22-11-18(7-9-26(22)36-37-28)29(41)35-21-12-20(30(32,33)34)14-40(15-21)16-23-24(31)4-3-5-27(23)42-2/h3-11,13,20-21H,12,14-16H2,1-2H3,(H,35,41)(H,36,37)/t20-,21+/m1/s1
InChIKeyCTWVWEOBRMGXCA-RTWAWAEBSA-N
XLogP5.45
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (CID 70652325) is N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The InChIKey is CTWVWEOBRMGXCA-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H28F4N6O2/c1-39-13-19-10-17(6-8-25(19)38-39)28-22-11-18(7-9-26(22)36-37-28)29(41)35-21-12-20(30(32,33)34)14-40(15-21)16-23-24(31)4-3-5-27(23)42-2/h3-11,13,20-21H,12,14-16H2,1-2H3,(H,35,41)(H,36,37)/t20-,21+/m1/s1.
What are the key properties of N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).