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

C30H21ClF2N6O2 — CID 167573243

IUPAC6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCc1noc2cc(C3=NC=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C30H21ClF2N6O2/c1-14-19-4-2-15(8-27(19)41-36-14)23-6-17(12-34-23)29-22-11-21(22)26-7-16(9-28(40)39(26)29)20-10-18(31)3-5-25(20)38-13-24(30(32)33)35-37-38/h2-5,7-10,12-13,21-22,29-30H,6,11H2,1H3
InChIKeyZGXSIDHYRAPINC-UHFFFAOYSA-N
MW570.99 g/mol
LogP6.57
Rot. Bonds5

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

6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167573243) has the molecular formula C30H21ClF2N6O2 and a molecular weight of 570.99 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167573243
Molecular FormulaC30H21ClF2N6O2
Molecular Weight570.99 g/mol
Exact Mass570.14
IUPAC Name6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCc1noc2cc(C3=NC=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C30H21ClF2N6O2/c1-14-19-4-2-15(8-27(19)41-36-14)23-6-17(12-34-23)29-22-11-21(22)26-7-16(9-28(40)39(26)29)20-10-18(31)3-5-25(20)38-13-24(30(32)33)35-37-38/h2-5,7-10,12-13,21-22,29-30H,6,11H2,1H3
InChIKeyZGXSIDHYRAPINC-UHFFFAOYSA-N
XLogP6.57
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate
CID 164842718
2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 166047798
2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066523
5-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167066933
2-[2-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066935
5-[2-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-5-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167066988
(1aR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167067141
2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167222376
(2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167222538
(1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167537070
(1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167542880
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167573502

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167573243) is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1noc2cc(C3=NC=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is ZGXSIDHYRAPINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF2N6O2/c1-14-19-4-2-15(8-27(19)41-36-14)23-6-17(12-34-23)29-22-11-21(22)26-7-16(9-28(40)39(26)29)20-10-18(31)3-5-25(20)38-13-24(30(32)33)35-37-38/h2-5,7-10,12-13,21-22,29-30H,6,11H2,1H3.
What are the key properties of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 570.99 g/mol, XLogP of 6.57, 5 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-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167573243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).