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

C26H26ClFN6O — CID 118046699

IUPACN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C26H26ClFN6O/c1-14-24(15(2)34(3)33-14)18-10-21(25(30)31-13-18)16-7-8-20(22(28)11-16)26(35)32-23(12-29)17-5-4-6-19(27)9-17/h4-11,13,23H,12,29H2,1-3H3,(H2,30,31)(H,32,35)/t23-/m1/s1
InChIKeyAQHZDDFYRPYMHU-HSZRJFAPSA-N
MW492.99 g/mol
LogP4.57
Rot. Bonds6

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

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118046699) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID118046699
Molecular FormulaC26H26ClFN6O
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C26H26ClFN6O/c1-14-24(15(2)34(3)33-14)18-10-21(25(30)31-13-18)16-7-8-20(22(28)11-16)26(35)32-23(12-29)17-5-4-6-19(27)9-17/h4-11,13,23H,12,29H2,1-3H3,(H2,30,31)(H,32,35)/t23-/m1/s1
InChIKeyAQHZDDFYRPYMHU-HSZRJFAPSA-N
XLogP4.57
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.57
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-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide (CID 118046699) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide is Cc1nn(C)c(C)c1-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-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is AQHZDDFYRPYMHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c1-14-24(15(2)34(3)33-14)18-10-21(25(30)31-13-18)16-7-8-20(22(28)11-16)26(35)32-23(12-29)17-5-4-6-19(27)9-17/h4-11,13,23H,12,29H2,1-3H3,(H2,30,31)(H,32,35)/t23-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 492.99 g/mol, XLogP of 4.57, 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-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118046699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).