2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

C34H30FN7O2 — CID 146635198

IUPAC2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-n4nccn4)cc3OC3CC3)cc12
InChIInChI=1S/C34H30FN7O2/c1-36-34(43)27-19-37-33(41(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)32-26(27)18-29(40-32)31-28(35)16-24(42-38-14-15-39-42)17-30(31)44-25-12-13-25/h2-11,14-19,25,40H,12-13,20-21H2,1H3,(H,36,43)
InChIKeyYFXXSTNMYYPGNC-UHFFFAOYSA-N
MW587.66 g/mol
LogP6.06
Rot. Bonds10

About 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (PubChem CID 146635198) has the molecular formula C34H30FN7O2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
PubChem CID146635198
Molecular FormulaC34H30FN7O2
Molecular Weight587.66 g/mol
Exact Mass587.24
IUPAC Name2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-n4nccn4)cc3OC3CC3)cc12
InChIInChI=1S/C34H30FN7O2/c1-36-34(43)27-19-37-33(41(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)32-26(27)18-29(40-32)31-28(35)16-24(42-38-14-15-39-42)17-30(31)44-25-12-13-25/h2-11,14-19,25,40H,12-13,20-21H2,1H3,(H,36,43)
InChIKeyYFXXSTNMYYPGNC-UHFFFAOYSA-N
XLogP6.06
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (CID 146635198) is 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-n4nccn4)cc3OC3CC3)cc12.
What is the InChIKey of 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The InChIKey is YFXXSTNMYYPGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O2/c1-36-34(43)27-19-37-33(41(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)32-26(27)18-29(40-32)31-28(35)16-24(42-38-14-15-39-42)17-30(31)44-25-12-13-25/h2-11,14-19,25,40H,12-13,20-21H2,1H3,(H,36,43).
What are the key properties of 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyloxy-6-fluoro-4-(triazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 146635198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).