(3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H18ClF6N7O2 — CID 156539426

IUPAC(3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(O[C@H]3CCNC3)nc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C21H18ClF6N7O2/c1-19(21(26,27)28)9-34(12-8-30-15-6-14(22)33-35(15)17(12)19)18(36)31-10-4-13(20(23,24)25)32-16(5-10)37-11-2-3-29-7-11/h4-6,8,11,29H,2-3,7,9H2,1H3,(H,31,32,36)/t11-,19+/m0/s1
InChIKeyJRZHWFLRSOYAKJ-JEOXALJRSA-N
MW549.86 g/mol
LogP4.41
Rot. Bonds3

About (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539426) has the molecular formula C21H18ClF6N7O2 and a molecular weight of 549.86 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539426
Molecular FormulaC21H18ClF6N7O2
Molecular Weight549.86 g/mol
Exact Mass549.11
IUPAC Name(3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(O[C@H]3CCNC3)nc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C21H18ClF6N7O2/c1-19(21(26,27)28)9-34(12-8-30-15-6-14(22)33-35(15)17(12)19)18(36)31-10-4-13(20(23,24)25)32-16(5-10)37-11-2-3-29-7-11/h4-6,8,11,29H,2-3,7,9H2,1H3,(H,31,32,36)/t11-,19+/m0/s1
InChIKeyJRZHWFLRSOYAKJ-JEOXALJRSA-N
XLogP4.41
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539426) is (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(O[C@H]3CCNC3)nc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is JRZHWFLRSOYAKJ-JEOXALJRSA-N. The full InChI is InChI=1S/C21H18ClF6N7O2/c1-19(21(26,27)28)9-34(12-8-30-15-6-14(22)33-35(15)17(12)19)18(36)31-10-4-13(20(23,24)25)32-16(5-10)37-11-2-3-29-7-11/h4-6,8,11,29H,2-3,7,9H2,1H3,(H,31,32,36)/t11-,19+/m0/s1.
What are the key properties of (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 549.86 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).