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

C26H22F5N5O2 — CID 118045710

IUPAC4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(C(F)F)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C26H22F5N5O2/c1-13-20(11-34-36(13)26(30)31)17-8-19(24(32)33-10-17)14-5-6-18(21(27)9-14)25(38)35-22(12-37)15-3-2-4-16(7-15)23(28)29/h2-11,22-23,26,37H,12H2,1H3,(H2,32,33)(H,35,38)/t22-/m1/s1
InChIKeyJZPUOJCHBKQQPR-JOCHJYFZSA-N
MW531.49 g/mol
LogP5.44
Rot. Bonds8

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

4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045710) has the molecular formula C26H22F5N5O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045710
Molecular FormulaC26H22F5N5O2
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(C(F)F)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C26H22F5N5O2/c1-13-20(11-34-36(13)26(30)31)17-8-19(24(32)33-10-17)14-5-6-18(21(27)9-14)25(38)35-22(12-37)15-3-2-4-16(7-15)23(28)29/h2-11,22-23,26,37H,12H2,1H3,(H2,32,33)(H,35,38)/t22-/m1/s1
InChIKeyJZPUOJCHBKQQPR-JOCHJYFZSA-N
XLogP5.44
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.44
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-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118045710) is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(C(F)F)c4)c(F)c3)c2)cnn1C(F)F.
What is the InChIKey of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is JZPUOJCHBKQQPR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22F5N5O2/c1-13-20(11-34-36(13)26(30)31)17-8-19(24(32)33-10-17)14-5-6-18(21(27)9-14)25(38)35-22(12-37)15-3-2-4-16(7-15)23(28)29/h2-11,22-23,26,37H,12H2,1H3,(H2,32,33)(H,35,38)/t22-/m1/s1.
What are the key properties of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 531.49 g/mol, XLogP of 5.44, 8 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-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).