N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide

C25H25F2N4O2+ — CID 91366528

IUPACN-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide
SMILESCO[n+]1ccc2c(c1)c(C(=O)NCc1ccc(F)c(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C25H24F2N4O2/c1-16(2)24-23(25(32)29-13-17-7-8-20(26)21(27)12-17)19-15-30(33-3)11-9-22(19)31(24)14-18-6-4-5-10-28-18/h4-12,15-16H,13-14H2,1-3H3/p+1
InChIKeyGTKCFKJQAJNRCF-UHFFFAOYSA-O
MW451.50 g/mol
LogP3.76
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide (PubChem CID 91366528) has the molecular formula C25H25F2N4O2+ and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide
PubChem CID91366528
Molecular FormulaC25H25F2N4O2+
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide
SMILESCO[n+]1ccc2c(c1)c(C(=O)NCc1ccc(F)c(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C25H24F2N4O2/c1-16(2)24-23(25(32)29-13-17-7-8-20(26)21(27)12-17)19-15-30(33-3)11-9-22(19)31(24)14-18-6-4-5-10-28-18/h4-12,15-16H,13-14H2,1-3H3/p+1
InChIKeyGTKCFKJQAJNRCF-UHFFFAOYSA-O
XLogP3.76
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide (CID 91366528) is N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide is CO[n+]1ccc2c(c1)c(C(=O)NCc1ccc(F)c(F)c1)c(C(C)C)n2Cc1ccccn1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide?
The InChIKey is GTKCFKJQAJNRCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24F2N4O2/c1-16(2)24-23(25(32)29-13-17-7-8-20(26)21(27)12-17)19-15-30(33-3)11-9-22(19)31(24)14-18-6-4-5-10-28-18/h4-12,15-16H,13-14H2,1-3H3/p+1.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide is sourced from PubChem (CID 91366528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).