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

C31H30F3N7O2 — CID 58366988

IUPACN-[2-methoxy-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CN2CCCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1
InChIInChI=1S/C31H30F3N7O2/c1-19-6-7-21(14-27(19)41-18-26(38-39-41)22-12-20-8-9-35-29(20)36-16-22)30(42)37-25-15-24(31(32,33)34)13-23(28(25)43-2)17-40-10-4-3-5-11-40/h6-9,12-16,18H,3-5,10-11,17H2,1-2H3,(H,35,36)(H,37,42)
InChIKeyBDDPXNIMOPLYPV-UHFFFAOYSA-N
MW589.62 g/mol
LogP6.38
Rot. Bonds7

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

N-[2-methoxy-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 58366988) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[2-methoxy-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-[2-methoxy-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID58366988
Molecular FormulaC31H30F3N7O2
Molecular Weight589.62 g/mol
Exact Mass589.24
IUPAC NameN-[2-methoxy-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CN2CCCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1
InChIInChI=1S/C31H30F3N7O2/c1-19-6-7-21(14-27(19)41-18-26(38-39-41)22-12-20-8-9-35-29(20)36-16-22)30(42)37-25-15-24(31(32,33)34)13-23(28(25)43-2)17-40-10-4-3-5-11-40/h6-9,12-16,18H,3-5,10-11,17H2,1-2H3,(H,35,36)(H,37,42)
InChIKeyBDDPXNIMOPLYPV-UHFFFAOYSA-N
XLogP6.38
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-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-[2-methoxy-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58366988) is N-[2-methoxy-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-[2-methoxy-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-[2-methoxy-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is COc1c(CN2CCCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.
What is the InChIKey of N-[2-methoxy-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 BDDPXNIMOPLYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-19-6-7-21(14-27(19)41-18-26(38-39-41)22-12-20-8-9-35-29(20)36-16-22)30(42)37-25-15-24(31(32,33)34)13-23(28(25)43-2)17-40-10-4-3-5-11-40/h6-9,12-16,18H,3-5,10-11,17H2,1-2H3,(H,35,36)(H,37,42).
What are the key properties of N-[2-methoxy-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[2-methoxy-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 589.62 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-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 58366988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).