6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide

C43H41Cl2F3N16O2 — CID 166885536

IUPAC6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide
SMILESCC1(C)CN(C(=O)NC2CC2)Cc2c(-c3[nH]c4ncc(CC5(C)CN(C(=O)NCC(F)(F)F)Cc6c(-c7[nH]c8ncccc8c7Cl)c7c(N)ncnc7n65)cc4c3Cl)c3c(N)ncnc3n21
InChIInChI=1S/C43H41Cl2F3N16O2/c1-41(2)15-61(40(66)58-20-6-7-20)12-23-25(27-33(49)54-17-56-37(27)63(23)41)32-30(45)22-9-19(11-52-36(22)60-32)10-42(3)16-62(39(65)53-14-43(46,47)48)13-24-26(28-34(50)55-18-57-38(28)64(24)42)31-29(44)21-5-4-8-51-35(21)59-31/h4-5,8-9,11,17-18,20H,6-7,10,12-16H2,1-3H3,(H,51,59)(H,52,60)(H,53,65)(H,58,66)(H2,49,54,56)(H2,50,55,57)
InChIKeyRTERHOXYECZCRB-UHFFFAOYSA-N
MW941.81 g/mol
LogP7.20
Rot. Bonds6

About 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide

6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 166885536) has the molecular formula C43H41Cl2F3N16O2 and a molecular weight of 941.81 g/mol. Its IUPAC name is 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide
PubChem CID166885536
Molecular FormulaC43H41Cl2F3N16O2
Molecular Weight941.81 g/mol
Exact Mass940.29
IUPAC Name6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide
SMILESCC1(C)CN(C(=O)NC2CC2)Cc2c(-c3[nH]c4ncc(CC5(C)CN(C(=O)NCC(F)(F)F)Cc6c(-c7[nH]c8ncccc8c7Cl)c7c(N)ncnc7n65)cc4c3Cl)c3c(N)ncnc3n21
InChIInChI=1S/C43H41Cl2F3N16O2/c1-41(2)15-61(40(66)58-20-6-7-20)12-23-25(27-33(49)54-17-56-37(27)63(23)41)32-30(45)22-9-19(11-52-36(22)60-32)10-42(3)16-62(39(65)53-14-43(46,47)48)13-24-26(28-34(50)55-18-57-38(28)64(24)42)31-29(44)21-5-4-8-51-35(21)59-31/h4-5,8-9,11,17-18,20H,6-7,10,12-16H2,1-3H3,(H,51,59)(H,52,60)(H,53,65)(H,58,66)(H2,49,54,56)(H2,50,55,57)
InChIKeyRTERHOXYECZCRB-UHFFFAOYSA-N
XLogP7.20
TPSA235.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.81
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide (CID 166885536) is 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide.
What is the SMILES notation for 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide is CC1(C)CN(C(=O)NC2CC2)Cc2c(-c3[nH]c4ncc(CC5(C)CN(C(=O)NCC(F)(F)F)Cc6c(-c7[nH]c8ncccc8c7Cl)c7c(N)ncnc7n65)cc4c3Cl)c3c(N)ncnc3n21.
What is the InChIKey of 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is RTERHOXYECZCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41Cl2F3N16O2/c1-41(2)15-61(40(66)58-20-6-7-20)12-23-25(27-33(49)54-17-56-37(27)63(23)41)32-30(45)22-9-19(11-52-36(22)60-32)10-42(3)16-62(39(65)53-14-43(46,47)48)13-24-26(28-34(50)55-18-57-38(28)64(24)42)31-29(44)21-5-4-8-51-35(21)59-31/h4-5,8-9,11,17-18,20H,6-7,10,12-16H2,1-3H3,(H,51,59)(H,52,60)(H,53,65)(H,58,66)(H2,49,54,56)(H2,50,55,57).
What are the key properties of 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide?
6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 941.81 g/mol, XLogP of 7.20, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[5-[[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13-methyl-11-(2,2,2-trifluoroethylcarbamoyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-13-yl]methyl]-3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-cyclopropyl-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 166885536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).