6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C30H19ClF4N6O2 — CID 167536353

IUPAC6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCc1noc2cc(C3=C(F)N=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C30H19ClF4N6O2/c1-13-17-4-2-14(7-25(17)43-38-13)19-11-22(36-29(19)32)28-21-10-20(21)24-6-15(8-27(42)41(24)28)18-9-16(31)3-5-23(18)40-12-26(37-39-40)30(33,34)35/h2-9,12,20-21,28H,10-11H2,1H3
InChIKeyDEKQBFWGJKLLRG-UHFFFAOYSA-N
MW606.97 g/mol
LogP7.06
Rot. Bonds4

About 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167536353) has the molecular formula C30H19ClF4N6O2 and a molecular weight of 606.97 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167536353
Molecular FormulaC30H19ClF4N6O2
Molecular Weight606.97 g/mol
Exact Mass606.12
IUPAC Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCc1noc2cc(C3=C(F)N=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C30H19ClF4N6O2/c1-13-17-4-2-14(7-25(17)43-38-13)19-11-22(36-29(19)32)28-21-10-20(21)24-6-15(8-27(42)41(24)28)18-9-16(31)3-5-23(18)40-12-26(37-39-40)30(33,34)35/h2-9,12,20-21,28H,10-11H2,1H3
InChIKeyDEKQBFWGJKLLRG-UHFFFAOYSA-N
XLogP7.06
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.97
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167536353) is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is DEKQBFWGJKLLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF4N6O2/c1-13-17-4-2-14(7-25(17)43-38-13)19-11-22(36-29(19)32)28-21-10-20(21)24-6-15(8-27(42)41(24)28)18-9-16(31)3-5-23(18)40-12-26(37-39-40)30(33,34)35/h2-9,12,20-21,28H,10-11H2,1H3.
What are the key properties of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 606.97 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167536353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).