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

About 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

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 (PubChem CID 171853828) has the molecular formula C25H24BrF4N3O3 and a molecular weight of 570.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	171853828
Molecular Formula	C25H24BrF4N3O3
Molecular Weight	570.38 g/mol
Exact Mass	569.09
IUPAC Name	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
SMILES	COc1ncc(Br)cc1C(=O)N[C@@H]1C2CCC(C2=C(C)C)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChI	InChI=1S/C25H24BrF4N3O3/c1-11(2)19-14-5-6-15(19)21(33-22(34)16-8-12(26)10-31-24(16)36-3)20(14)23(35)32-13-4-7-18(27)17(9-13)25(28,29)30/h4,7-10,14-15,20-21H,5-6H2,1-3H3,(H,32,35)(H,33,34)/t14?,15?,20-,21+/m0/s1
InChIKey	CCFRKCBDCFZGCA-USWJAIAZSA-N
XLogP	5.74
TPSA	80.32 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.38
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ncc(Br)cc1C(=O)N[C@@H]1C2CCC(C2=C(C)C)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is CCFRKCBDCFZGCA-USWJAIAZSA-N. The full InChI is InChI=1S/C25H24BrF4N3O3/c1-11(2)19-14-5-6-15(19)21(33-22(34)16-8-12(26)10-31-24(16)36-3)20(14)23(35)32-13-4-7-18(27)17(9-13)25(28,29)30/h4,7-10,14-15,20-21H,5-6H2,1-3H3,(H,32,35)(H,33,34)/t14?,15?,20-,21+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 570.38 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171853828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).