[2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid

C23H19ClFN9O2 — CID 118142898

IUPAC[2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(C(Cc4ccc(Cl)cc4)NC(=O)O)nnc3c2)n1
InChIInChI=1S/C23H19ClFN9O2/c1-33-19(7-9-27-33)30-22-26-8-6-16(28-22)14-11-18(25)34-20(12-14)31-32-21(34)17(29-23(35)36)10-13-2-4-15(24)5-3-13/h2-9,11-12,17,29H,10H2,1H3,(H,35,36)(H,26,28,30)
InChIKeyOIRAOWYDGFLFLG-UHFFFAOYSA-N
MW507.92 g/mol
LogP4.01
Rot. Bonds7

About [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid

[2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid (PubChem CID 118142898) has the molecular formula C23H19ClFN9O2 and a molecular weight of 507.92 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid
PubChem CID118142898
Molecular FormulaC23H19ClFN9O2
Molecular Weight507.92 g/mol
Exact Mass507.13
IUPAC Name[2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(C(Cc4ccc(Cl)cc4)NC(=O)O)nnc3c2)n1
InChIInChI=1S/C23H19ClFN9O2/c1-33-19(7-9-27-33)30-22-26-8-6-16(28-22)14-11-18(25)34-20(12-14)31-32-21(34)17(29-23(35)36)10-13-2-4-15(24)5-3-13/h2-9,11-12,17,29H,10H2,1H3,(H,35,36)(H,26,28,30)
InChIKeyOIRAOWYDGFLFLG-UHFFFAOYSA-N
XLogP4.01
TPSA135.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Riociguat
CID 11304743
Nelociguat
CID 11690019
2-(4-chloro-2,6-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 51003514
7-[(3-Chlorophenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116708
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3804160
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4886402
(R)-3-(6-(1-(4-chlorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158549
3-(6-(4-Chlorobenzylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159711
N-(2-chloro-4-fluorobenzyl)-2,3-dimethyl-6-(1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridin-8-amine
CID 44583632
Carbamic acid, N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-ethyl-, methyl ester
CID 68075795

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid?
The IUPAC name of [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid (CID 118142898) is [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid.
What is the SMILES notation for [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid?
The canonical SMILES for [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid is Cn1nccc1Nc1nccc(-c2cc(F)n3c(C(Cc4ccc(Cl)cc4)NC(=O)O)nnc3c2)n1.
What is the InChIKey of [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid?
The InChIKey is OIRAOWYDGFLFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN9O2/c1-33-19(7-9-27-33)30-22-26-8-6-16(28-22)14-11-18(25)34-20(12-14)31-32-21(34)17(29-23(35)36)10-13-2-4-15(24)5-3-13/h2-9,11-12,17,29H,10H2,1H3,(H,35,36)(H,26,28,30).
What are the key properties of [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid?
[2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid has a molecular weight of 507.92 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 118142898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).