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

C31H30F4N4O5 — CID 171853833

IUPAC2-(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
SMILESCOc1cnc(C2=NOC3COCC23)cc1C(=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\C1CC1
InChIInChI=1S/C31H30F4N4O5/c1-42-24-11-36-23(27-20-12-43-13-25(20)44-39-27)10-19(24)29(40)38-28-17-6-5-16(18(17)8-14-2-3-14)26(28)30(41)37-15-4-7-22(32)21(9-15)31(33,34)35/h4,7-11,14,16-17,20,25-26,28H,2-3,5-6,12-13H2,1H3,(H,37,41)(H,38,40)/b18-8-/t16-,17+,20?,25?,26-,28+/m0/s1
InChIKeyBHNSZLHFNQDYBE-KINZZHAZSA-N
MW614.60 g/mol
LogP4.73
Rot. Bonds7

About 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

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 (PubChem CID 171853833) has the molecular formula C31H30F4N4O5 and a molecular weight of 614.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID171853833
Molecular FormulaC31H30F4N4O5
Molecular Weight614.60 g/mol
Exact Mass614.22
IUPAC Name2-(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
SMILESCOc1cnc(C2=NOC3COCC23)cc1C(=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\C1CC1
InChIInChI=1S/C31H30F4N4O5/c1-42-24-11-36-23(27-20-12-43-13-25(20)44-39-27)10-19(24)29(40)38-28-17-6-5-16(18(17)8-14-2-3-14)26(28)30(41)37-15-4-7-22(32)21(9-15)31(33,34)35/h4,7-11,14,16-17,20,25-26,28H,2-3,5-6,12-13H2,1H3,(H,37,41)(H,38,40)/b18-8-/t16-,17+,20?,25?,26-,28+/m0/s1
InChIKeyBHNSZLHFNQDYBE-KINZZHAZSA-N
XLogP4.73
TPSA111.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2S,3R,7Z)-3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-methoxybenzoyl]amino]-7-(cyclopropylmethylidene)bicyclo[2.2.1]heptane-2-carbonyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 176816378
tert-butyl N-[(1R,2S,3R,4R,7Z)-3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-methoxybenzoyl]amino]-7-(cyclopropylmethylidene)bicyclo[2.2.1]heptane-2-carbonyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 171854495
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
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
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
(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
[[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
5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide
CID 172550846
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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(C2=NOC3COCC23)cc1C(=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\C1CC1.
What is the InChIKey of 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?
The InChIKey is BHNSZLHFNQDYBE-KINZZHAZSA-N. The full InChI is InChI=1S/C31H30F4N4O5/c1-42-24-11-36-23(27-20-12-43-13-25(20)44-39-27)10-19(24)29(40)38-28-17-6-5-16(18(17)8-14-2-3-14)26(28)30(41)37-15-4-7-22(32)21(9-15)31(33,34)35/h4,7-11,14,16-17,20,25-26,28H,2-3,5-6,12-13H2,1H3,(H,37,41)(H,38,40)/b18-8-/t16-,17+,20?,25?,26-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 614.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171853833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).