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

C19H17Cl2F3N6O3 — CID 156539656

IUPAC(3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@H](O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C19H17Cl2F3N6O3/c1-9(31)7-33-16-11(20)3-10(5-26-16)27-17(32)29-8-18(2,19(22,23)24)15-12(29)6-25-14-4-13(21)28-30(14)15/h3-6,9,31H,7-8H2,1-2H3,(H,27,32)/t9-,18+/m0/s1
InChIKeyYOQHLGUDWXJMCP-NIVTXAMTSA-N
MW505.28 g/mol
LogP4.06
Rot. Bonds4

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

(3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539656) has the molecular formula C19H17Cl2F3N6O3 and a molecular weight of 505.28 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-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-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539656
Molecular FormulaC19H17Cl2F3N6O3
Molecular Weight505.28 g/mol
Exact Mass504.07
IUPAC Name(3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@H](O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C19H17Cl2F3N6O3/c1-9(31)7-33-16-11(20)3-10(5-26-16)27-17(32)29-8-18(2,19(22,23)24)15-12(29)6-25-14-4-13(21)28-30(14)15/h3-6,9,31H,7-8H2,1-2H3,(H,27,32)/t9-,18+/m0/s1
InChIKeyYOQHLGUDWXJMCP-NIVTXAMTSA-N
XLogP4.06
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.28
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-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-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-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-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539656) is (3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-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-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-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-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@H](O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl.
What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is YOQHLGUDWXJMCP-NIVTXAMTSA-N. The full InChI is InChI=1S/C19H17Cl2F3N6O3/c1-9(31)7-33-16-11(20)3-10(5-26-16)27-17(32)29-8-18(2,19(22,23)24)15-12(29)6-25-14-4-13(21)28-30(14)15/h3-6,9,31H,7-8H2,1-2H3,(H,27,32)/t9-,18+/m0/s1.
What are the key properties of (3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-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 505.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-chloro-6-[(2S)-2-hydroxypropoxy]-3-pyridinyl]-3-methyl-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 156539656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).