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

C18H13Cl2F2N9O — CID 156563336

IUPAC(3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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)CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C18H13Cl2F2N9O/c1-18(16(21)22)8-29(11-7-23-13-5-12(20)28-30(13)14(11)18)17(32)27-9-4-10(19)15(24-6-9)31-25-2-3-26-31/h2-7,16H,8H2,1H3,(H,27,32)/t18-/m1/s1
InChIKeyRGUFWJCPAVVQQJ-GOSISDBHSA-N
MW480.27 g/mol
LogP3.59
Rot. Bonds3

About (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156563336) has the molecular formula C18H13Cl2F2N9O and a molecular weight of 480.27 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156563336
Molecular FormulaC18H13Cl2F2N9O
Molecular Weight480.27 g/mol
Exact Mass479.06
IUPAC Name(3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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)CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C18H13Cl2F2N9O/c1-18(16(21)22)8-29(11-7-23-13-5-12(20)28-30(13)14(11)18)17(32)27-9-4-10(19)15(24-6-9)31-25-2-3-26-31/h2-7,16H,8H2,1H3,(H,27,32)/t18-/m1/s1
InChIKeyRGUFWJCPAVVQQJ-GOSISDBHSA-N
XLogP3.59
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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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Related Compounds

(3S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-cyclopropyl-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539290
(3S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-methoxy-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156563886
(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide
CID 156539707
(3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-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 156539418
(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600690
(3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-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 156539447
11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156563960
(3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-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 156540124
1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540249
(3R)-11-chloro-N-[6-(difluoromethyl)pyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539474
11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 170661443

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156563336) is (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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)CN(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is RGUFWJCPAVVQQJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H13Cl2F2N9O/c1-18(16(21)22)8-29(11-7-23-13-5-12(20)28-30(13)14(11)18)17(32)27-9-4-10(19)15(24-6-9)31-25-2-3-26-31/h2-7,16H,8H2,1H3,(H,27,32)/t18-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 480.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156563336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).