(6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C28H30ClF3N6O3 — CID 167220887

IUPAC(6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(C(F)(F)F)n1)C(=O)N([C@H](C)c1ccc(C(C)(C)O)nc1)C[C@H]3C
InChIInChI=1S/C28H30ClF3N6O3/c1-14-10-21-18(13-36(14)25(39)20-8-7-19(29)24(34-20)28(30,31)32)23-26(40)37(12-15(2)38(23)35-21)16(3)17-6-9-22(33-11-17)27(4,5)41/h6-9,11,14-16,41H,10,12-13H2,1-5H3/t14-,15-,16-/m1/s1
InChIKeyNZFQXCBSKCAEQU-BZUAXINKSA-N
MW591.03 g/mol
LogP4.94
Rot. Bonds4

About (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220887) has the molecular formula C28H30ClF3N6O3 and a molecular weight of 591.03 g/mol. Its IUPAC name is (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID167220887
Molecular FormulaC28H30ClF3N6O3
Molecular Weight591.03 g/mol
Exact Mass590.20
IUPAC Name(6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(C(F)(F)F)n1)C(=O)N([C@H](C)c1ccc(C(C)(C)O)nc1)C[C@H]3C
InChIInChI=1S/C28H30ClF3N6O3/c1-14-10-21-18(13-36(14)25(39)20-8-7-19(29)24(34-20)28(30,31)32)23-26(40)37(12-15(2)38(23)35-21)16(3)17-6-9-22(33-11-17)27(4,5)41/h6-9,11,14-16,41H,10,12-13H2,1-5H3/t14-,15-,16-/m1/s1
InChIKeyNZFQXCBSKCAEQU-BZUAXINKSA-N
XLogP4.94
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.03
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-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 (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220887) is (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(C(F)(F)F)n1)C(=O)N([C@H](C)c1ccc(C(C)(C)O)nc1)C[C@H]3C.
What is the InChIKey of (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is NZFQXCBSKCAEQU-BZUAXINKSA-N. The full InChI is InChI=1S/C28H30ClF3N6O3/c1-14-10-21-18(13-36(14)25(39)20-8-7-19(29)24(34-20)28(30,31)32)23-26(40)37(12-15(2)38(23)35-21)16(3)17-6-9-22(33-11-17)27(4,5)41/h6-9,11,14-16,41H,10,12-13H2,1-5H3/t14-,15-,16-/m1/s1.
What are the key properties of (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 591.03 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).