N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide

C25H25FN6O2 — CID 170098063

IUPACN-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2nc(-c3cnn(C)c3)ccc2-c2ccc(F)cc2OC(C)C)n[nH]1
InChIInChI=1S/C25H25FN6O2/c1-5-24(33)27-13-18-11-22(31-30-18)25-20(8-9-21(29-25)16-12-28-32(4)14-16)19-7-6-17(26)10-23(19)34-15(2)3/h5-12,14-15H,1,13H2,2-4H3,(H,27,33)(H,30,31)
InChIKeyVYJKNZZJSLJTQI-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.27
Rot. Bonds8

About N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide

N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide (PubChem CID 170098063) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
PubChem CID170098063
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC NameN-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2nc(-c3cnn(C)c3)ccc2-c2ccc(F)cc2OC(C)C)n[nH]1
InChIInChI=1S/C25H25FN6O2/c1-5-24(33)27-13-18-11-22(31-30-18)25-20(8-9-21(29-25)16-12-28-32(4)14-16)19-7-6-17(26)10-23(19)34-15(2)3/h5-12,14-15H,1,13H2,2-4H3,(H,27,33)(H,30,31)
InChIKeyVYJKNZZJSLJTQI-UHFFFAOYSA-N
XLogP4.27
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methanamine
CID 170118999
[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate
CID 172557613
1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135338
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
CID 170097089
1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135709
[3-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methanamine
CID 170119170
N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide
CID 169043341
2-(4-fluorophenoxy)-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 122274335
1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169134356
3-(4-fluorophenyl)-1-methyl-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyrazole-5-carboxamide
CID 122274377
methyl 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylate
CID 86207960
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518514

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide (CID 170098063) is N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2nc(-c3cnn(C)c3)ccc2-c2ccc(F)cc2OC(C)C)n[nH]1.
What is the InChIKey of N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
The InChIKey is VYJKNZZJSLJTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-5-24(33)27-13-18-11-22(31-30-18)25-20(8-9-21(29-25)16-12-28-32(4)14-16)19-7-6-17(26)10-23(19)34-15(2)3/h5-12,14-15H,1,13H2,2-4H3,(H,27,33)(H,30,31).
What are the key properties of N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide has a molecular weight of 460.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 170098063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).