6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C33H26ClF2N5O — CID 167542865

IUPAC6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESC=C1CCc2cc(C3=NC=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C33H26ClF2N5O/c1-17-2-3-19-9-20(5-4-18(19)8-17)27-10-22(15-37-27)32-26-14-25(26)30-11-21(12-31(42)41(30)32)24-13-23(34)6-7-29(24)40-16-28(33(35)36)38-39-40/h4-7,9,11-13,15-16,25-26,32-33H,1-3,8,10,14H2
InChIKeyLOTKTVOSMUBNLA-UHFFFAOYSA-N
MW582.05 g/mol
LogP7.17
Rot. Bonds5

About 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-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-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167542865) has the molecular formula C33H26ClF2N5O and a molecular weight of 582.05 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-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-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167542865
Molecular FormulaC33H26ClF2N5O
Molecular Weight582.05 g/mol
Exact Mass581.18
IUPAC Name6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESC=C1CCc2cc(C3=NC=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc2C1
InChIInChI=1S/C33H26ClF2N5O/c1-17-2-3-19-9-20(5-4-18(19)8-17)27-10-22(15-37-27)32-26-14-25(26)30-11-21(12-31(42)41(30)32)24-13-23(34)6-7-29(24)40-16-28(33(35)36)38-39-40/h4-7,9,11-13,15-16,25-26,32-33H,1-3,8,10,14H2
InChIKeyLOTKTVOSMUBNLA-UHFFFAOYSA-N
XLogP7.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.05
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-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-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167542865) is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-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-(6-methylidene-7,8-dihydro-5H-naphthalen-2-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-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is C=C1CCc2cc(C3=NC=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc2C1.
What is the InChIKey of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is LOTKTVOSMUBNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF2N5O/c1-17-2-3-19-9-20(5-4-18(19)8-17)27-10-22(15-37-27)32-26-14-25(26)30-11-21(12-31(42)41(30)32)24-13-23(34)6-7-29(24)40-16-28(33(35)36)38-39-40/h4-7,9,11-13,15-16,25-26,32-33H,1-3,8,10,14H2.
What are the key properties of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-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-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 582.05 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167542865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).