1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

C46H46F6N14O2 — CID 145330077

IUPAC1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21.Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21
InChIInChI=1S/C24H24F3N7O.C22H22F3N7O/c1-32-21-17(9-16(11-30-21)23(35)33-8-5-14-4-7-28-18(14)12-33)31-22(32)19-10-15-3-2-6-29-20(15)34(19)13-24(25,26)27;1-30-19-16(8-14(10-28-19)21(33)31-7-3-5-15(26)11-31)29-20(30)17-9-13-4-2-6-27-18(13)32(17)12-22(23,24)25/h2-3,6,9-11,14,18,28H,4-5,7-8,12-13H2,1H3;2,4,6,8-10,15H,3,5,7,11-12,26H2,1H3/t;15-/m.1/s1
InChIKeyOSWQMECQBZBIBE-DYYGGQLPSA-N
MW940.96 g/mol
LogP6.48
Rot. Bonds6

About 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 145330077) has the molecular formula C46H46F6N14O2 and a molecular weight of 940.96 g/mol. Its IUPAC name is 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID145330077
Molecular FormulaC46H46F6N14O2
Molecular Weight940.96 g/mol
Exact Mass940.38
IUPAC Name1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21.Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21
InChIInChI=1S/C24H24F3N7O.C22H22F3N7O/c1-32-21-17(9-16(11-30-21)23(35)33-8-5-14-4-7-28-18(14)12-33)31-22(32)19-10-15-3-2-6-29-20(15)34(19)13-24(25,26)27;1-30-19-16(8-14(10-28-19)21(33)31-7-3-5-15(26)11-31)29-20(30)17-9-13-4-2-6-27-18(13)32(17)12-22(23,24)25/h2-3,6,9-11,14,18,28H,4-5,7-8,12-13H2,1H3;2,4,6,8-10,15H,3,5,7,11-12,26H2,1H3/t;15-/m.1/s1
InChIKeyOSWQMECQBZBIBE-DYYGGQLPSA-N
XLogP6.48
TPSA175.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.96
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (CID 145330077) is 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21.Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21.
What is the InChIKey of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is OSWQMECQBZBIBE-DYYGGQLPSA-N. The full InChI is InChI=1S/C24H24F3N7O.C22H22F3N7O/c1-32-21-17(9-16(11-30-21)23(35)33-8-5-14-4-7-28-18(14)12-33)31-22(32)19-10-15-3-2-6-29-20(15)34(19)13-24(25,26)27;1-30-19-16(8-14(10-28-19)21(33)31-7-3-5-15(26)11-31)29-20(30)17-9-13-4-2-6-27-18(13)32(17)12-22(23,24)25/h2-3,6,9-11,14,18,28H,4-5,7-8,12-13H2,1H3;2,4,6,8-10,15H,3,5,7,11-12,26H2,1H3/t;15-/m.1/s1.
What are the key properties of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 940.96 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 145330077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).