4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid

C27H19ClF5N7O3 — CID 167379078

IUPAC4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CCC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C27H19ClF5N7O3/c28-15-4-6-17(39-11-19(37-38-39)27(31,32)33)21(23(15)30)12-1-2-13-3-5-18(40(13)20(41)9-12)25-35-10-16(36-25)14-7-8-34-24(22(14)29)26(42)43/h4,6-11,13,18H,1-3,5H2,(H,35,36)(H,42,43)/t13-,18-/m0/s1
InChIKeyFZPSNHAXEIRROL-UGSOOPFHSA-N
MW619.94 g/mol
LogP5.61
Rot. Bonds5

About 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid

4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 167379078) has the molecular formula C27H19ClF5N7O3 and a molecular weight of 619.94 g/mol. Its IUPAC name is 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
PubChem CID167379078
Molecular FormulaC27H19ClF5N7O3
Molecular Weight619.94 g/mol
Exact Mass619.12
IUPAC Name4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CCC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C27H19ClF5N7O3/c28-15-4-6-17(39-11-19(37-38-39)27(31,32)33)21(23(15)30)12-1-2-13-3-5-18(40(13)20(41)9-12)25-35-10-16(36-25)14-7-8-34-24(22(14)29)26(42)43/h4,6-11,13,18H,1-3,5H2,(H,35,36)(H,42,43)/t13-,18-/m0/s1
InChIKeyFZPSNHAXEIRROL-UGSOOPFHSA-N
XLogP5.61
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.94
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid (CID 167379078) is 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid is O=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CCC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F.
What is the InChIKey of 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is FZPSNHAXEIRROL-UGSOOPFHSA-N. The full InChI is InChI=1S/C27H19ClF5N7O3/c28-15-4-6-17(39-11-19(37-38-39)27(31,32)33)21(23(15)30)12-1-2-13-3-5-18(40(13)20(41)9-12)25-35-10-16(36-25)14-7-8-34-24(22(14)29)26(42)43/h4,6-11,13,18H,1-3,5H2,(H,35,36)(H,42,43)/t13-,18-/m0/s1.
What are the key properties of 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 619.94 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 167379078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).