N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

C30H27F4N7O — CID 58366562

IUPACN-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C30H27F4N7O/c1-18-5-6-20(13-26(18)41-17-25(38-39-41)21-11-19-7-8-35-28(19)36-15-21)29(42)37-23-12-22(16-40-9-3-2-4-10-40)27(31)24(14-23)30(32,33)34/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,36)(H,37,42)
InChIKeyCVAGYPDVOBUTJI-UHFFFAOYSA-N
MW577.59 g/mol
LogP6.52
Rot. Bonds6

About N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 58366562) has the molecular formula C30H27F4N7O and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID58366562
Molecular FormulaC30H27F4N7O
Molecular Weight577.59 g/mol
Exact Mass577.22
IUPAC NameN-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C30H27F4N7O/c1-18-5-6-20(13-26(18)41-17-25(38-39-41)21-11-19-7-8-35-28(19)36-15-21)29(42)37-23-12-22(16-40-9-3-2-4-10-40)27(31)24(14-23)30(32,33)34/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,36)(H,37,42)
InChIKeyCVAGYPDVOBUTJI-UHFFFAOYSA-N
XLogP6.52
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58366562) is N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.
What is the InChIKey of N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is CVAGYPDVOBUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N7O/c1-18-5-6-20(13-26(18)41-17-25(38-39-41)21-11-19-7-8-35-28(19)36-15-21)29(42)37-23-12-22(16-40-9-3-2-4-10-40)27(31)24(14-23)30(32,33)34/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,36)(H,37,42).
What are the key properties of N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 577.59 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).