4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid

C32H24F5N5O6 — CID 171853832

IUPAC4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid
SMILESCOc1ncc(-c2cc(C(=O)O)ccc2F)nc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIInChI=1S/C32H24F5N5O6/c1-47-30-27(41-24(12-38-30)20-9-15(31(45)46)2-6-22(20)33)29(44)42-26-18-5-4-17(19(18)8-14-11-39-48-13-14)25(26)28(43)40-16-3-7-23(34)21(10-16)32(35,36)37/h2-3,6-13,17-18,25-26H,4-5H2,1H3,(H,40,43)(H,42,44)(H,45,46)/b19-8-/t17-,18+,25-,26+/m0/s1
InChIKeyVTMGMAMIWMRRRX-VMIBFADSSA-N
MW669.56 g/mol
LogP5.61
Rot. Bonds8

About 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid

4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid (PubChem CID 171853832) has the molecular formula C32H24F5N5O6 and a molecular weight of 669.56 g/mol. Its IUPAC name is 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid
PubChem CID171853832
Molecular FormulaC32H24F5N5O6
Molecular Weight669.56 g/mol
Exact Mass669.16
IUPAC Name4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid
SMILESCOc1ncc(-c2cc(C(=O)O)ccc2F)nc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIInChI=1S/C32H24F5N5O6/c1-47-30-27(41-24(12-38-30)20-9-15(31(45)46)2-6-22(20)33)29(44)42-26-18-5-4-17(19(18)8-14-11-39-48-13-14)25(26)28(43)40-16-3-7-23(34)21(10-16)32(35,36)37/h2-3,6-13,17-18,25-26H,4-5H2,1H3,(H,40,43)(H,42,44)(H,45,46)/b19-8-/t17-,18+,25-,26+/m0/s1
InChIKeyVTMGMAMIWMRRRX-VMIBFADSSA-N
XLogP5.61
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.56
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid with MolForge

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Related Compounds

N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carboxamide
CID 176589825
5-bromo-N-[(2R,3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]-2-methoxypyridine-3-carboxamide
CID 171853828
2-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-5-methoxypyridine-4-carboxamide
CID 171853833
(2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid
CID 176816351
[[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate
CID 176589846
tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 171854498
(1R,2S,3R,4R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxybenzoyl]amino]-7-(2,2,2-trifluoroethylidene)bicyclo[2.2.1]heptane-2-carboxamide
CID 170901150
N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171853845
N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 176589837
(1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 176870581
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 177031630
tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid?
The IUPAC name of 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid (CID 171853832) is 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid is COc1ncc(-c2cc(C(=O)O)ccc2F)nc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1.
What is the InChIKey of 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid?
The InChIKey is VTMGMAMIWMRRRX-VMIBFADSSA-N. The full InChI is InChI=1S/C32H24F5N5O6/c1-47-30-27(41-24(12-38-30)20-9-15(31(45)46)2-6-22(20)33)29(44)42-26-18-5-4-17(19(18)8-14-11-39-48-13-14)25(26)28(43)40-16-3-7-23(34)21(10-16)32(35,36)37/h2-3,6-13,17-18,25-26H,4-5H2,1H3,(H,40,43)(H,42,44)(H,45,46)/b19-8-/t17-,18+,25-,26+/m0/s1.
What are the key properties of 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid?
4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid has a molecular weight of 669.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[6-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(1,2-oxazol-4-ylmethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-5-methoxypyrazin-2-yl]benzoic acid is sourced from PubChem (CID 171853832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).