1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide

C25H21FN6O2 — CID 135120948

IUPAC1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1cnc2[nH]ccc2c1)c1cnn(Cc2ccc(COc3cccc(F)n3)cc2)c1
InChIInChI=1S/C25H21FN6O2/c26-22-2-1-3-23(31-22)34-16-18-6-4-17(5-7-18)14-32-15-21(13-30-32)25(33)29-12-19-10-20-8-9-27-24(20)28-11-19/h1-11,13,15H,12,14,16H2,(H,27,28)(H,29,33)
InChIKeyJXTTVBILPNBROK-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.85
Rot. Bonds8

About 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide

1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide (PubChem CID 135120948) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide
PubChem CID135120948
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1cnc2[nH]ccc2c1)c1cnn(Cc2ccc(COc3cccc(F)n3)cc2)c1
InChIInChI=1S/C25H21FN6O2/c26-22-2-1-3-23(31-22)34-16-18-6-4-17(5-7-18)14-32-15-21(13-30-32)25(33)29-12-19-10-20-8-9-27-24(20)28-11-19/h1-11,13,15H,12,14,16H2,(H,27,28)(H,29,33)
InChIKeyJXTTVBILPNBROK-UHFFFAOYSA-N
XLogP3.85
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 68637896
1-[(2-chlorophenyl)methyl]-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
CID 55800503
[1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate
CID 129017360
1-benzyl-N-[[3-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 155945718
2-amino-3-(3,4-difluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192533
1-benzyl-N-[[4-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 24504538
1-benzyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 27554728
N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide
CID 57477916
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195210
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
CID 67197304
1-benzyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 9185448
4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19410058

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide (CID 135120948) is 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide is O=C(NCc1cnc2[nH]ccc2c1)c1cnn(Cc2ccc(COc3cccc(F)n3)cc2)c1.
What is the InChIKey of 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is JXTTVBILPNBROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c26-22-2-1-3-23(31-22)34-16-18-6-4-17(5-7-18)14-32-15-21(13-30-32)25(33)29-12-19-10-20-8-9-27-24(20)28-11-19/h1-11,13,15H,12,14,16H2,(H,27,28)(H,29,33).
What are the key properties of 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide?
1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135120948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).