3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C27H28F3N5O3 — CID 118977826

IUPAC3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1cc(C#N)cc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3/c1-15(2)26(37)35-7-5-17(6-8-35)20-14-34(3)24-22(20)23(27(28,29)30)21(13-32-24)33-25(36)18-9-16(12-31)10-19(11-18)38-4/h9-11,13-15,17H,5-8H2,1-4H3,(H,33,36)
InChIKeyHDCPGGAKTMQWOB-UHFFFAOYSA-N
MW527.55 g/mol
LogP5.09
Rot. Bonds5

About 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977826) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118977826
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1cc(C#N)cc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3/c1-15(2)26(37)35-7-5-17(6-8-35)20-14-34(3)24-22(20)23(27(28,29)30)21(13-32-24)33-25(36)18-9-16(12-31)10-19(11-18)38-4/h9-11,13-15,17H,5-8H2,1-4H3,(H,33,36)
InChIKeyHDCPGGAKTMQWOB-UHFFFAOYSA-N
XLogP5.09
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977826) is 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is COc1cc(C#N)cc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)c1.
What is the InChIKey of 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is HDCPGGAKTMQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-15(2)26(37)35-7-5-17(6-8-35)20-14-34(3)24-22(20)23(27(28,29)30)21(13-32-24)33-25(36)18-9-16(12-31)10-19(11-18)38-4/h9-11,13-15,17H,5-8H2,1-4H3,(H,33,36).
What are the key properties of 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 527.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118977826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).