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

C25H25FN6O — CID 118045669

IUPAC4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3ccccc3)c(F)c2)c1
InChIInChI=1S/C25H25FN6O/c1-15-21(14-32(2)31-15)18-10-20(24(28)29-13-18)17-8-9-19(22(26)11-17)25(33)30-23(12-27)16-6-4-3-5-7-16/h3-11,13-14,23H,12,27H2,1-2H3,(H2,28,29)(H,30,33)/t23-/m1/s1
InChIKeyXDFNOPFEOXROGI-HSZRJFAPSA-N
MW444.51 g/mol
LogP3.61
Rot. Bonds6

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

4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide (PubChem CID 118045669) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide
PubChem CID118045669
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3ccccc3)c(F)c2)c1
InChIInChI=1S/C25H25FN6O/c1-15-21(14-32(2)31-15)18-10-20(24(28)29-13-18)17-8-9-19(22(26)11-17)25(33)30-23(12-27)16-6-4-3-5-7-16/h3-11,13-14,23H,12,27H2,1-2H3,(H2,28,29)(H,30,33)/t23-/m1/s1
InChIKeyXDFNOPFEOXROGI-HSZRJFAPSA-N
XLogP3.61
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.61
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)-2-amino-1-phenylethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide (CID 118045669) is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide is Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3ccccc3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide?
The InChIKey is XDFNOPFEOXROGI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15-21(14-32(2)31-15)18-10-20(24(28)29-13-18)17-8-9-19(22(26)11-17)25(33)30-23(12-27)16-6-4-3-5-7-16/h3-11,13-14,23H,12,27H2,1-2H3,(H2,28,29)(H,30,33)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide?
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide has a molecular weight of 444.51 g/mol, XLogP of 3.61, 6 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)-2-amino-1-phenylethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).