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

C26H23F4N5O2 — CID 118046358

IUPAC4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cnn1C
InChIInChI=1S/C26H23F4N5O2/c1-13-21(11-33-35(13)2)17-8-20(25(31)32-10-17)14-3-4-19(22(28)9-14)26(37)34-23(12-36)15-5-16(24(29)30)7-18(27)6-15/h3-11,23-24,36H,12H2,1-2H3,(H2,31,32)(H,34,37)/t23-/m1/s1
InChIKeyBLSCGULCBMSUSW-HSZRJFAPSA-N
MW513.50 g/mol
LogP4.72
Rot. Bonds7

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

4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046358) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046358
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cnn1C
InChIInChI=1S/C26H23F4N5O2/c1-13-21(11-33-35(13)2)17-8-20(25(31)32-10-17)14-3-4-19(22(28)9-14)26(37)34-23(12-36)15-5-16(24(29)30)7-18(27)6-15/h3-11,23-24,36H,12H2,1-2H3,(H2,31,32)(H,34,37)/t23-/m1/s1
InChIKeyBLSCGULCBMSUSW-HSZRJFAPSA-N
XLogP4.72
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.72
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-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118046358) is 4-[2-amino-5-(1,5-dimethylpyrazol-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-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cnn1C.
What is the InChIKey of 4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is BLSCGULCBMSUSW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-13-21(11-33-35(13)2)17-8-20(25(31)32-10-17)14-3-4-19(22(28)9-14)26(37)34-23(12-36)15-5-16(24(29)30)7-18(27)6-15/h3-11,23-24,36H,12H2,1-2H3,(H2,31,32)(H,34,37)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 513.50 g/mol, XLogP of 4.72, 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-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).