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

C24H22ClFN6O — CID 118045975

IUPACN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCn1nccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C24H22ClFN6O/c1-32-22(7-8-30-32)16-10-19(23(28)29-13-16)14-5-6-18(20(26)11-14)24(33)31-21(12-27)15-3-2-4-17(25)9-15/h2-11,13,21H,12,27H2,1H3,(H2,28,29)(H,31,33)/t21-/m1/s1
InChIKeyFSMYRFLEJRDXBR-OAQYLSRUSA-N
MW464.93 g/mol
LogP3.95
Rot. Bonds6

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

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118045975) has the molecular formula C24H22ClFN6O and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID118045975
Molecular FormulaC24H22ClFN6O
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCn1nccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C24H22ClFN6O/c1-32-22(7-8-30-32)16-10-19(23(28)29-13-16)14-5-6-18(20(26)11-14)24(33)31-21(12-27)15-3-2-4-17(25)9-15/h2-11,13,21H,12,27H2,1H3,(H2,28,29)(H,31,33)/t21-/m1/s1
InChIKeyFSMYRFLEJRDXBR-OAQYLSRUSA-N
XLogP3.95
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.95
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-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide (CID 118045975) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide is Cn1nccc1-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-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is FSMYRFLEJRDXBR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-32-22(7-8-30-32)16-10-19(23(28)29-13-16)14-5-6-18(20(26)11-14)24(33)31-21(12-27)15-3-2-4-17(25)9-15/h2-11,13,21H,12,27H2,1H3,(H2,28,29)(H,31,33)/t21-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 464.93 g/mol, XLogP of 3.95, 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-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118045975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).