3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C29H30F3N5O3 — CID 118977682

IUPAC3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c(C4[C@@H]5CC[C@H]4CN(C(=O)C(C)C)C5)cn3C)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C29H30F3N5O3/c1-15(2)28(39)37-12-17-5-6-18(13-37)23(17)20-14-36(3)26-24(20)25(29(30,31)32)21(11-34-26)35-27(38)16-7-8-22(40-4)19(9-16)10-33/h7-9,11,14-15,17-18,23H,5-6,12-13H2,1-4H3,(H,35,38)/t17-,18+,23?
InChIKeyCKMZKOSHGLFDHO-NHJWOMDBSA-N
MW553.59 g/mol
LogP5.33
Rot. Bonds5

About 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977682) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118977682
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c(C4[C@@H]5CC[C@H]4CN(C(=O)C(C)C)C5)cn3C)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C29H30F3N5O3/c1-15(2)28(39)37-12-17-5-6-18(13-37)23(17)20-14-36(3)26-24(20)25(29(30,31)32)21(11-34-26)35-27(38)16-7-8-22(40-4)19(9-16)10-33/h7-9,11,14-15,17-18,23H,5-6,12-13H2,1-4H3,(H,35,38)/t17-,18+,23?
InChIKeyCKMZKOSHGLFDHO-NHJWOMDBSA-N
XLogP5.33
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977682) is 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is COc1ccc(C(=O)Nc2cnc3c(c(C4[C@@H]5CC[C@H]4CN(C(=O)C(C)C)C5)cn3C)c2C(F)(F)F)cc1C#N.
What is the InChIKey of 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is CKMZKOSHGLFDHO-NHJWOMDBSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-15(2)28(39)37-12-17-5-6-18(13-37)23(17)20-14-36(3)26-24(20)25(29(30,31)32)21(11-34-26)35-27(38)16-7-8-22(40-4)19(9-16)10-33/h7-9,11,14-15,17-18,23H,5-6,12-13H2,1-4H3,(H,35,38)/t17-,18+,23?.
What are the key properties of 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 553.59 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methoxy-N-[1-methyl-3-[(1S,5R)-3-(2-methylpropanoyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118977682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).