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

C26H25ClFN5O2 — CID 118046779

IUPAC4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C26H25ClFN5O2/c1-14-24(15(2)33(3)32-14)18-10-21(25(29)30-12-18)16-7-8-20(22(28)11-16)26(35)31-23(13-34)17-5-4-6-19(27)9-17/h4-12,23,34H,13H2,1-3H3,(H2,29,30)(H,31,35)/t23-/m1/s1
InChIKeyIXRFQPOUPQRHCW-HSZRJFAPSA-N
MW493.97 g/mol
LogP4.60
Rot. Bonds6

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

4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046779) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046779
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C26H25ClFN5O2/c1-14-24(15(2)33(3)32-14)18-10-21(25(29)30-12-18)16-7-8-20(22(28)11-16)26(35)31-23(13-34)17-5-4-6-19(27)9-17/h4-12,23,34H,13H2,1-3H3,(H2,29,30)(H,31,35)/t23-/m1/s1
InChIKeyIXRFQPOUPQRHCW-HSZRJFAPSA-N
XLogP4.60
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.60
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-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118046779) is 4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Cc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is IXRFQPOUPQRHCW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-14-24(15(2)33(3)32-14)18-10-21(25(29)30-12-18)16-7-8-20(22(28)11-16)26(35)31-23(13-34)17-5-4-6-19(27)9-17/h4-12,23,34H,13H2,1-3H3,(H2,29,30)(H,31,35)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 493.97 g/mol, XLogP of 4.60, 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-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).