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

C26H24F3N5O2 — CID 118045983

IUPAC4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1
InChIInChI=1S/C26H24F3N5O2/c1-14-21(12-34(2)33-14)18-9-20(25(30)31-11-18)15-6-7-19(22(27)10-15)26(36)32-23(13-35)16-4-3-5-17(8-16)24(28)29/h3-12,23-24,35H,13H2,1-2H3,(H2,30,31)(H,32,36)/t23-/m1/s1
InChIKeyUXXNKXDNVNRUHV-HSZRJFAPSA-N
MW495.51 g/mol
LogP4.58
Rot. Bonds7

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

4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045983) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045983
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1
InChIInChI=1S/C26H24F3N5O2/c1-14-21(12-34(2)33-14)18-9-20(25(30)31-11-18)15-6-7-19(22(27)10-15)26(36)32-23(13-35)16-4-3-5-17(8-16)24(28)29/h3-12,23-24,35H,13H2,1-2H3,(H2,30,31)(H,32,36)/t23-/m1/s1
InChIKeyUXXNKXDNVNRUHV-HSZRJFAPSA-N
XLogP4.58
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.58
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-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118045983) is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is UXXNKXDNVNRUHV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-14-21(12-34(2)33-14)18-9-20(25(30)31-11-18)15-6-7-19(22(27)10-15)26(36)32-23(13-35)16-4-3-5-17(8-16)24(28)29/h3-12,23-24,35H,13H2,1-2H3,(H2,30,31)(H,32,36)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 495.51 g/mol, XLogP of 4.58, 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-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).