4-[2-[(3S,9aS)-7-[5-chloro-2-[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

C27H20ClF4N7O3 — CID 167379052

IUPAC4-[2-[(3S,9aS)-7-[5-chloro-2-[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(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C27H20ClF4N7O3/c28-14-2-5-19(38-12-21(36-37-38)27(30,31)32)17(10-14)13-1-3-15-4-6-20(39(15)22(40)9-13)25-34-11-18(35-25)16-7-8-33-24(23(16)29)26(41)42/h2,5,7-12,15,20H,1,3-4,6H2,(H,34,35)(H,41,42)/t15-,20-/m0/s1
InChIKeySYHSXKMSHHBZSY-YWZLYKJASA-N
MW601.95 g/mol
LogP5.47
Rot. Bonds5

About 4-[2-[(3S,9aS)-7-[5-chloro-2-[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-[5-chloro-2-[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 167379052) has the molecular formula C27H20ClF4N7O3 and a molecular weight of 601.95 g/mol. Its IUPAC name is 4-[2-[(3S,9aS)-7-[5-chloro-2-[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-[5-chloro-2-[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 CID167379052
Molecular FormulaC27H20ClF4N7O3
Molecular Weight601.95 g/mol
Exact Mass601.13
IUPAC Name4-[2-[(3S,9aS)-7-[5-chloro-2-[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(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C27H20ClF4N7O3/c28-14-2-5-19(38-12-21(36-37-38)27(30,31)32)17(10-14)13-1-3-15-4-6-20(39(15)22(40)9-13)25-34-11-18(35-25)16-7-8-33-24(23(16)29)26(41)42/h2,5,7-12,15,20H,1,3-4,6H2,(H,34,35)(H,41,42)/t15-,20-/m0/s1
InChIKeySYHSXKMSHHBZSY-YWZLYKJASA-N
XLogP5.47
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.95
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3S,9aS)-7-[5-chloro-2-[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-[5-chloro-2-[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-[5-chloro-2-[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 167379052) is 4-[2-[(3S,9aS)-7-[5-chloro-2-[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-[5-chloro-2-[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-[5-chloro-2-[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(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)c1F.
What is the InChIKey of 4-[2-[(3S,9aS)-7-[5-chloro-2-[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 SYHSXKMSHHBZSY-YWZLYKJASA-N. The full InChI is InChI=1S/C27H20ClF4N7O3/c28-14-2-5-19(38-12-21(36-37-38)27(30,31)32)17(10-14)13-1-3-15-4-6-20(39(15)22(40)9-13)25-34-11-18(35-25)16-7-8-33-24(23(16)29)26(41)42/h2,5,7-12,15,20H,1,3-4,6H2,(H,34,35)(H,41,42)/t15-,20-/m0/s1.
What are the key properties of 4-[2-[(3S,9aS)-7-[5-chloro-2-[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-[5-chloro-2-[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 601.95 g/mol, XLogP of 5.47, 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-[5-chloro-2-[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 167379052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).