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

C25H24ClFN6O — CID 118045229

IUPACN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C25H24ClFN6O/c1-14-21(13-33(2)32-14)17-9-20(24(29)30-12-17)15-6-7-19(22(27)10-15)25(34)31-23(11-28)16-4-3-5-18(26)8-16/h3-10,12-13,23H,11,28H2,1-2H3,(H2,29,30)(H,31,34)/t23-/m1/s1
InChIKeySIKNTKLJXFRWCW-HSZRJFAPSA-N
MW478.96 g/mol
LogP4.26
Rot. Bonds6

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

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118045229) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID118045229
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C25H24ClFN6O/c1-14-21(13-33(2)32-14)17-9-20(24(29)30-12-17)15-6-7-19(22(27)10-15)25(34)31-23(11-28)16-4-3-5-18(26)8-16/h3-10,12-13,23H,11,28H2,1-2H3,(H2,29,30)(H,31,34)/t23-/m1/s1
InChIKeySIKNTKLJXFRWCW-HSZRJFAPSA-N
XLogP4.26
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide (CID 118045229) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide is Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is SIKNTKLJXFRWCW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-14-21(13-33(2)32-14)17-9-20(24(29)30-12-17)15-6-7-19(22(27)10-15)25(34)31-23(11-28)16-4-3-5-18(26)8-16/h3-10,12-13,23H,11,28H2,1-2H3,(H2,29,30)(H,31,34)/t23-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 478.96 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118045229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).