4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide

C25H21F4N5O2 — CID 118045484

IUPAC4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cn1
InChIInChI=1S/C25H21F4N5O2/c1-34-11-17(10-32-34)16-7-20(24(30)31-9-16)13-2-3-19(21(27)8-13)25(36)33-22(12-35)14-4-15(23(28)29)6-18(26)5-14/h2-11,22-23,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1
InChIKeyROKKQYBGXHOWFS-JOCHJYFZSA-N
MW499.47 g/mol
LogP4.41
Rot. Bonds7

About 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045484) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045484
Molecular FormulaC25H21F4N5O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cn1
InChIInChI=1S/C25H21F4N5O2/c1-34-11-17(10-32-34)16-7-20(24(30)31-9-16)13-2-3-19(21(27)8-13)25(36)33-22(12-35)14-4-15(23(28)29)6-18(26)5-14/h2-11,22-23,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1
InChIKeyROKKQYBGXHOWFS-JOCHJYFZSA-N
XLogP4.41
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118045484) is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cn1.
What is the InChIKey of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is ROKKQYBGXHOWFS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c1-34-11-17(10-32-34)16-7-20(24(30)31-9-16)13-2-3-19(21(27)8-13)25(36)33-22(12-35)14-4-15(23(28)29)6-18(26)5-14/h2-11,22-23,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1.
What are the key properties of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 499.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).