5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one

C24H20ClF3N6O — CID 176632947

IUPAC5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
SMILESC[C@@H](/N=c1\nc(Cl)nc2n3c(c(-c4ccc(=O)n(C)c4)cc1-2)NCC3)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H20ClF3N6O/c1-12(14-4-3-5-15(19(14)26)20(27)28)30-21-17-10-16(13-6-7-18(35)33(2)11-13)22-29-8-9-34(22)23(17)32-24(25)31-21/h3-7,10-12,20,29H,8-9H2,1-2H3/b30-21-/t12-/m1/s1
InChIKeyRCBSAZSZSFNUPK-KPRGYPLCSA-N
MW500.91 g/mol
LogP4.57
Rot. Bonds4

About 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one

5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one (PubChem CID 176632947) has the molecular formula C24H20ClF3N6O and a molecular weight of 500.91 g/mol. Its IUPAC name is 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
PubChem CID176632947
Molecular FormulaC24H20ClF3N6O
Molecular Weight500.91 g/mol
Exact Mass500.13
IUPAC Name5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
SMILESC[C@@H](/N=c1\nc(Cl)nc2n3c(c(-c4ccc(=O)n(C)c4)cc1-2)NCC3)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H20ClF3N6O/c1-12(14-4-3-5-15(19(14)26)20(27)28)30-21-17-10-16(13-6-7-18(35)33(2)11-13)22-29-8-9-34(22)23(17)32-24(25)31-21/h3-7,10-12,20,29H,8-9H2,1-2H3/b30-21-/t12-/m1/s1
InChIKeyRCBSAZSZSFNUPK-KPRGYPLCSA-N
XLogP4.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one (CID 176632947) is 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one is C[C@@H](/N=c1\nc(Cl)nc2n3c(c(-c4ccc(=O)n(C)c4)cc1-2)NCC3)c1cccc(C(F)F)c1F.
What is the InChIKey of 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one?
The InChIKey is RCBSAZSZSFNUPK-KPRGYPLCSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-12(14-4-3-5-15(19(14)26)20(27)28)30-21-17-10-16(13-6-7-18(35)33(2)11-13)22-29-8-9-34(22)23(17)32-24(25)31-21/h3-7,10-12,20,29H,8-9H2,1-2H3/b30-21-/t12-/m1/s1.
What are the key properties of 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one?
5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one has a molecular weight of 500.91 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 176632947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).