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

C29H32F3N5O3 — CID 118977827

IUPAC3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C29H32F3N5O3/c1-16(2)27(39)37-10-9-18(12-28(37,3)4)20-15-36(5)25-23(20)24(29(30,31)32)21(14-34-25)35-26(38)17-7-8-22(40-6)19(11-17)13-33/h7-8,11,14-16,18H,9-10,12H2,1-6H3,(H,35,38)/t18-/m1/s1
InChIKeyLBABHRGKDPNLMO-GOSISDBHSA-N
MW555.60 g/mol
LogP5.87
Rot. Bonds5

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

3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (PubChem CID 118977827) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
PubChem CID118977827
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C29H32F3N5O3/c1-16(2)27(39)37-10-9-18(12-28(37,3)4)20-15-36(5)25-23(20)24(29(30,31)32)21(14-34-25)35-26(38)17-7-8-22(40-6)19(11-17)13-33/h7-8,11,14-16,18H,9-10,12H2,1-6H3,(H,35,38)/t18-/m1/s1
InChIKeyLBABHRGKDPNLMO-GOSISDBHSA-N
XLogP5.87
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (CID 118977827) is 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C(F)(F)F)cc1C#N.
What is the InChIKey of 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The InChIKey is LBABHRGKDPNLMO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-16(2)27(39)37-10-9-18(12-28(37,3)4)20-15-36(5)25-23(20)24(29(30,31)32)21(14-34-25)35-26(38)17-7-8-22(40-6)19(11-17)13-33/h7-8,11,14-16,18H,9-10,12H2,1-6H3,(H,35,38)/t18-/m1/s1.
What are the key properties of 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide has a molecular weight of 555.60 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 118977827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).