(11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C26H22F4N6O2 — CID 155366450

IUPAC(11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(C(F)(F)F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C26H22F4N6O2/c1-14-10-20-17(23-25(38)34(8-9-36(23)33-20)12-15-4-2-3-7-31-15)13-35(14)24(37)21-11-16-19(32-21)6-5-18(27)22(16)26(28,29)30/h2-7,11,14,32H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyMFCWPFHMMIFSIG-CQSZACIVSA-N
MW526.49 g/mol
LogP4.16
Rot. Bonds3

About (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366450) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366450
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name(11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(C(F)(F)F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C26H22F4N6O2/c1-14-10-20-17(23-25(38)34(8-9-36(23)33-20)12-15-4-2-3-7-31-15)13-35(14)24(37)21-11-16-19(32-21)6-5-18(27)22(16)26(28,29)30/h2-7,11,14,32H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyMFCWPFHMMIFSIG-CQSZACIVSA-N
XLogP4.16
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366450) is (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(C(F)(F)F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3.
What is the InChIKey of (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is MFCWPFHMMIFSIG-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-14-10-20-17(23-25(38)34(8-9-36(23)33-20)12-15-4-2-3-7-31-15)13-35(14)24(37)21-11-16-19(32-21)6-5-18(27)22(16)26(28,29)30/h2-7,11,14,32H,8-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 526.49 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[5-fluoro-4-(trifluoromethyl)-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).