(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C22H18F6N6O2 — CID 176974509

IUPAC(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCOc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C22H18F6N6O2/c1-8-4-11-10(5-29-33-11)13(15(8)22(26,27)28)17-16(25)18-14-19(32-21(31-18)35-3)34(6-12(23)24)9(2)7-36-20(14)30-17/h4-5,9,12H,6-7H2,1-3H3,(H,29,33)/t9-/m0/s1
InChIKeyPDHJOCXFHGBXAL-VIFPVBQESA-N
MW512.41 g/mol
LogP4.90
Rot. Bonds4

About (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 176974509) has the molecular formula C22H18F6N6O2 and a molecular weight of 512.41 g/mol. Its IUPAC name is (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID176974509
Molecular FormulaC22H18F6N6O2
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC Name(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCOc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C22H18F6N6O2/c1-8-4-11-10(5-29-33-11)13(15(8)22(26,27)28)17-16(25)18-14-19(32-21(31-18)35-3)34(6-12(23)24)9(2)7-36-20(14)30-17/h4-5,9,12H,6-7H2,1-3H3,(H,29,33)/t9-/m0/s1
InChIKeyPDHJOCXFHGBXAL-VIFPVBQESA-N
XLogP4.90
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene with MolForge

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Related Compounds

1,3-dimethylpyrrolidine;3-[1-[(12S)-3-ethoxy-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
CID 176974668
3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
CID 176974559
3-[(1R)-1-[(12S)-3-[[(2S)-1-cyclopentylazetidin-2-yl]methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
CID 176974323
7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176974249
3-chloro-4-cyclopropyl-5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol
CID 176974731
5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol
CID 176974420
5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974258
3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
CID 176974307
3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974434
3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974881
N-[(3S)-4-[1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-7-fluoro-3-methyl-5-methylimino-8-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-2,3-dihydropyrido[3,2-f][1,4]oxazepin-6-yl]formamide
CID 176974631
2-[[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxy-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl]amino]ethanol
CID 177179923

Frequently Asked Questions

What is the IUPAC name of (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 176974509) is (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is COc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2CC(F)F.
What is the InChIKey of (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is PDHJOCXFHGBXAL-VIFPVBQESA-N. The full InChI is InChI=1S/C22H18F6N6O2/c1-8-4-11-10(5-29-33-11)13(15(8)22(26,27)28)17-16(25)18-14-19(32-21(31-18)35-3)34(6-12(23)24)9(2)7-36-20(14)30-17/h4-5,9,12H,6-7H2,1-3H3,(H,29,33)/t9-/m0/s1.
What are the key properties of (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 512.41 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 176974509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).