3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen

C29H32F3N5O2 — CID 145051007

IUPAC3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen
SMILESC[C@H]1CN(C(=O)C2CCCC2)CC[C@H]1c1cn(C)c2ncc(NC(=O)c3cccc(C#N)c3)c(C(F)(F)F)c12.[H][H]
InChIInChI=1S/C29H30F3N5O2.H2/c1-17-15-37(28(39)19-7-3-4-8-19)11-10-21(17)22-16-36(2)26-24(22)25(29(30,31)32)23(14-34-26)35-27(38)20-9-5-6-18(12-20)13-33;/h5-6,9,12,14,16-17,19,21H,3-4,7-8,10-11,15H2,1-2H3,(H,35,38);1H/t17-,21+;/m0./s1
InChIKeyWQQPFTNSGODZQV-CQVJSGDESA-N
MW539.60 g/mol
LogP6.10
Rot. Bonds4

About 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen

3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen (PubChem CID 145051007) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen.

Molecular Properties

Compound Name3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen
PubChem CID145051007
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen
SMILESC[C@H]1CN(C(=O)C2CCCC2)CC[C@H]1c1cn(C)c2ncc(NC(=O)c3cccc(C#N)c3)c(C(F)(F)F)c12.[H][H]
InChIInChI=1S/C29H30F3N5O2.H2/c1-17-15-37(28(39)19-7-3-4-8-19)11-10-21(17)22-16-36(2)26-24(22)25(29(30,31)32)23(14-34-26)35-27(38)20-9-5-6-18(12-20)13-33;/h5-6,9,12,14,16-17,19,21H,3-4,7-8,10-11,15H2,1-2H3,(H,35,38);1H/t17-,21+;/m0./s1
InChIKeyWQQPFTNSGODZQV-CQVJSGDESA-N
XLogP6.10
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen?
The IUPAC name of 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen (CID 145051007) is 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen.
What is the SMILES notation for 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen?
The canonical SMILES for 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen is C[C@H]1CN(C(=O)C2CCCC2)CC[C@H]1c1cn(C)c2ncc(NC(=O)c3cccc(C#N)c3)c(C(F)(F)F)c12.[H][H].
What is the InChIKey of 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen?
The InChIKey is WQQPFTNSGODZQV-CQVJSGDESA-N. The full InChI is InChI=1S/C29H30F3N5O2.H2/c1-17-15-37(28(39)19-7-3-4-8-19)11-10-21(17)22-16-36(2)26-24(22)25(29(30,31)32)23(14-34-26)35-27(38)20-9-5-6-18(12-20)13-33;/h5-6,9,12,14,16-17,19,21H,3-4,7-8,10-11,15H2,1-2H3,(H,35,38);1H/t17-,21+;/m0./s1.
What are the key properties of 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen?
3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen has a molecular weight of 539.60 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 145051007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).