3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide

C23H18FN5OS — CID 169178399

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
SMILESCn1cc(-c2cnc(N)c(C#Cc3cc(F)cc(C(=O)NCc4ccsc4)c3)c2)cn1
InChIInChI=1S/C23H18FN5OS/c1-29-13-20(12-28-29)19-8-17(22(25)26-11-19)3-2-15-6-18(9-21(24)7-15)23(30)27-10-16-4-5-31-14-16/h4-9,11-14H,10H2,1H3,(H2,25,26)(H,27,30)
InChIKeyMKQUUZATCNGMIV-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.59
Rot. Bonds4

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 169178399) has the molecular formula C23H18FN5OS and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
PubChem CID169178399
Molecular FormulaC23H18FN5OS
Molecular Weight431.50 g/mol
Exact Mass431.12
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
SMILESCn1cc(-c2cnc(N)c(C#Cc3cc(F)cc(C(=O)NCc4ccsc4)c3)c2)cn1
InChIInChI=1S/C23H18FN5OS/c1-29-13-20(12-28-29)19-8-17(22(25)26-11-19)3-2-15-6-18(9-21(24)7-15)23(30)27-10-16-4-5-31-14-16/h4-9,11-14H,10H2,1H3,(H2,25,26)(H,27,30)
InChIKeyMKQUUZATCNGMIV-UHFFFAOYSA-N
XLogP3.59
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
CID 169178373
2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 175463453
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178434
3-fluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121196339
3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178354
2-amino-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63248198
N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-2-thiophen-3-ylacetamide
CID 122275410
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63244383
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
CID 175216460
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
2-amino-3-fluoro-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
CID 105386232
2,6-difluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121022339

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide (CID 169178399) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide is Cn1cc(-c2cnc(N)c(C#Cc3cc(F)cc(C(=O)NCc4ccsc4)c3)c2)cn1.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is MKQUUZATCNGMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5OS/c1-29-13-20(12-28-29)19-8-17(22(25)26-11-19)3-2-15-6-18(9-21(24)7-15)23(30)27-10-16-4-5-31-14-16/h4-9,11-14H,10H2,1H3,(H2,25,26)(H,27,30).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 431.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 169178399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).