(3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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

C20H18Cl2F3N7O — CID 156539352

IUPAC(3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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@@]1(C(F)(F)F)CN(C(=O)Nc2cnc(N3CCCC3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H18Cl2F3N7O/c1-19(20(23,24)25)10-31(13-9-26-15-7-14(22)29-32(15)16(13)19)18(33)28-11-6-12(21)17(27-8-11)30-4-2-3-5-30/h6-9H,2-5,10H2,1H3,(H,28,33)/t19-/m1/s1
InChIKeyFHXAKNWGVMJFHV-LJQANCHMSA-N
MW500.31 g/mol
LogP4.90
Rot. Bonds2

About (3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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 156539352) has the molecular formula C20H18Cl2F3N7O and a molecular weight of 500.31 g/mol. Its IUPAC name is (3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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 CID156539352
Molecular FormulaC20H18Cl2F3N7O
Molecular Weight500.31 g/mol
Exact Mass499.09
IUPAC Name(3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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@@]1(C(F)(F)F)CN(C(=O)Nc2cnc(N3CCCC3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H18Cl2F3N7O/c1-19(20(23,24)25)10-31(13-9-26-15-7-14(22)29-32(15)16(13)19)18(33)28-11-6-12(21)17(27-8-11)30-4-2-3-5-30/h6-9H,2-5,10H2,1H3,(H,28,33)/t19-/m1/s1
InChIKeyFHXAKNWGVMJFHV-LJQANCHMSA-N
XLogP4.90
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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 156539352) is (3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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@@]1(C(F)(F)F)CN(C(=O)Nc2cnc(N3CCCC3)c(Cl)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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 FHXAKNWGVMJFHV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18Cl2F3N7O/c1-19(20(23,24)25)10-31(13-9-26-15-7-14(22)29-32(15)16(13)19)18(33)28-11-6-12(21)17(27-8-11)30-4-2-3-5-30/h6-9H,2-5,10H2,1H3,(H,28,33)/t19-/m1/s1.
What are the key properties of (3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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 500.31 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-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 156539352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).