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

C28H30F3N5O3 — CID 118977697

IUPAC3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)[C@H](C)C(F)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N
InChIInChI=1S/C28H30F3N5O3/c1-15-10-18(8-9-36(15)27(38)17(3)28(29,30)31)21-14-35(4)25-24(21)16(2)22(13-33-25)34-26(37)19-6-7-23(39-5)20(11-19)12-32/h6-7,11,13-15,17-18H,8-10H2,1-5H3,(H,34,37)/t15-,17-,18+/m0/s1
InChIKeyFHECTQTXNDHRBR-RYQLBKOJSA-N
MW541.57 g/mol
LogP5.31
Rot. Bonds5

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

3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (PubChem CID 118977697) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
PubChem CID118977697
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)[C@H](C)C(F)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N
InChIInChI=1S/C28H30F3N5O3/c1-15-10-18(8-9-36(15)27(38)17(3)28(29,30)31)21-14-35(4)25-24(21)16(2)22(13-33-25)34-26(37)19-6-7-23(39-5)20(11-19)12-32/h6-7,11,13-15,17-18H,8-10H2,1-5H3,(H,34,37)/t15-,17-,18+/m0/s1
InChIKeyFHECTQTXNDHRBR-RYQLBKOJSA-N
XLogP5.31
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (CID 118977697) is 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cnc3c(c([C@@H]4CCN(C(=O)[C@H](C)C(F)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N.
What is the InChIKey of 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The InChIKey is FHECTQTXNDHRBR-RYQLBKOJSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-15-10-18(8-9-36(15)27(38)17(3)28(29,30)31)21-14-35(4)25-24(21)16(2)22(13-33-25)34-26(37)19-6-7-23(39-5)20(11-19)12-32/h6-7,11,13-15,17-18H,8-10H2,1-5H3,(H,34,37)/t15-,17-,18+/m0/s1.
What are the key properties of 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide has a molecular weight of 541.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 118977697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).