1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one

C30H31F2N3O3 — CID 159359735

IUPAC1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
SMILESCOc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2cc3cn[nH]c3cc2F)ccc1F
InChIInChI=1S/C30H31F2N3O3/c1-18-4-3-5-29(37-2)22(18)7-9-28(36)24-12-19(6-8-25(24)31)23-10-11-33-15-21(23)17-38-30-13-20-16-34-35-27(20)14-26(30)32/h3-6,8,12-14,16,21,23,33H,7,9-11,15,17H2,1-2H3,(H,34,35)/t21-,23-/m0/s1
InChIKeyUAPKTHKOEDHOFQ-GMAHTHKFSA-N
MW519.59 g/mol
LogP5.75
Rot. Bonds9

About 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one

1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one (PubChem CID 159359735) has the molecular formula C30H31F2N3O3 and a molecular weight of 519.59 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
PubChem CID159359735
Molecular FormulaC30H31F2N3O3
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
SMILESCOc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2cc3cn[nH]c3cc2F)ccc1F
InChIInChI=1S/C30H31F2N3O3/c1-18-4-3-5-29(37-2)22(18)7-9-28(36)24-12-19(6-8-25(24)31)23-10-11-33-15-21(23)17-38-30-13-20-16-34-35-27(20)14-26(30)32/h3-6,8,12-14,16,21,23,33H,7,9-11,15,17H2,1-2H3,(H,34,35)/t21-,23-/m0/s1
InChIKeyUAPKTHKOEDHOFQ-GMAHTHKFSA-N
XLogP5.75
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one with MolForge

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Related Compounds

N-(2-hydroxyethyl)-3-methoxy-4-[6-(trifluoromethyl)-1H-indazol-4-yl]benzamide
CID 89782850
3-methoxy-N-methyl-4-(6-(trifluoromethyl)-1H-indazol-4-yl)benzamide
CID 89783377
(5-methoxy-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 118872313
N-[3-(1H-indazol-6-yl)-4-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 155536159
3-(3-fluoro-2H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-piperazin-1-ylethyl]benzamide
CID 146209074
N-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214090
N-[3-hydroxy-1-(3-methoxyphenyl)propyl]-3-(1H-indazol-5-yl)benzamide
CID 146208988
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
CID 131953472
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide
CID 131953473
5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole
CID 131953474
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide
CID 165385027
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-N-methyl-1H-indazole-4-carboxamide
CID 165385069

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
The IUPAC name of 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one (CID 159359735) is 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one is COc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2cc3cn[nH]c3cc2F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
The InChIKey is UAPKTHKOEDHOFQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C30H31F2N3O3/c1-18-4-3-5-29(37-2)22(18)7-9-28(36)24-12-19(6-8-25(24)31)23-10-11-33-15-21(23)17-38-30-13-20-16-34-35-27(20)14-26(30)32/h3-6,8,12-14,16,21,23,33H,7,9-11,15,17H2,1-2H3,(H,34,35)/t21-,23-/m0/s1.
What are the key properties of 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one has a molecular weight of 519.59 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one is sourced from PubChem (CID 159359735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).