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

C21H20Cl2F3N7O3 — CID 156563670

IUPAC(3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1c(Cl)cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1
InChIInChI=1S/C21H20Cl2F3N7O3/c1-20(21(24,25)26)9-32(12-8-28-15-6-13(23)31-33(15)17(12)20)19(34)30-14-5-11(22)16(35-2)18(29-14)36-10-3-4-27-7-10/h5-6,8,10,27H,3-4,7,9H2,1-2H3,(H,29,30,34)/t10-,20+/m0/s1
InChIKeyVZYSNIGPZHTZBD-WVDJIFEKSA-N
MW546.34 g/mol
LogP4.05
Rot. Bonds4

About (3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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 156563670) has the molecular formula C21H20Cl2F3N7O3 and a molecular weight of 546.34 g/mol. Its IUPAC name is (3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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 CID156563670
Molecular FormulaC21H20Cl2F3N7O3
Molecular Weight546.34 g/mol
Exact Mass545.10
IUPAC Name(3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1c(Cl)cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1
InChIInChI=1S/C21H20Cl2F3N7O3/c1-20(21(24,25)26)9-32(12-8-28-15-6-13(23)31-33(15)17(12)20)19(34)30-14-5-11(22)16(35-2)18(29-14)36-10-3-4-27-7-10/h5-6,8,10,27H,3-4,7,9H2,1-2H3,(H,29,30,34)/t10-,20+/m0/s1
InChIKeyVZYSNIGPZHTZBD-WVDJIFEKSA-N
XLogP4.05
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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 156563670) is (3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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 COc1c(Cl)cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1.
What is the InChIKey of (3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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 VZYSNIGPZHTZBD-WVDJIFEKSA-N. The full InChI is InChI=1S/C21H20Cl2F3N7O3/c1-20(21(24,25)26)9-32(12-8-28-15-6-13(23)31-33(15)17(12)20)19(34)30-14-5-11(22)16(35-2)18(29-14)36-10-3-4-27-7-10/h5-6,8,10,27H,3-4,7,9H2,1-2H3,(H,29,30,34)/t10-,20+/m0/s1.
What are the key properties of (3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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 546.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[4-chloro-5-methoxy-6-[(3S)-pyrrolidin-3-yl]oxy-2-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 156563670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).