2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile

C47H34Cl2N10O5 — CID 159192421

IUPAC2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCC(=O)Cn1ccc(Nc2cc(Cl)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)n2)n1.N#Cc1c(Cl)cc(Nc2ccn(CC(=O)O)n2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18ClN5O2.C23H16ClN5O3/c1-16(31)15-30-12-11-22(29-30)27-23-13-21(25)20(14-26)24(28-23)17-7-9-19(10-8-17)32-18-5-3-2-4-6-18;24-19-12-21(26-20-10-11-29(28-20)14-22(30)31)27-23(18(19)13-25)15-6-8-17(9-7-15)32-16-4-2-1-3-5-16/h2-13H,15H2,1H3,(H,27,28,29);1-12H,14H2,(H,30,31)(H,26,27,28)
InChIKeyKOGGTOYBXPWZJK-UHFFFAOYSA-N
MW889.76 g/mol
LogP10.69
Rot. Bonds14

About 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile

2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile (PubChem CID 159192421) has the molecular formula C47H34Cl2N10O5 and a molecular weight of 889.76 g/mol. Its IUPAC name is 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
PubChem CID159192421
Molecular FormulaC47H34Cl2N10O5
Molecular Weight889.76 g/mol
Exact Mass888.21
IUPAC Name2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCC(=O)Cn1ccc(Nc2cc(Cl)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)n2)n1.N#Cc1c(Cl)cc(Nc2ccn(CC(=O)O)n2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18ClN5O2.C23H16ClN5O3/c1-16(31)15-30-12-11-22(29-30)27-23-13-21(25)20(14-26)24(28-23)17-7-9-19(10-8-17)32-18-5-3-2-4-6-18;24-19-12-21(26-20-10-11-29(28-20)14-22(30)31)27-23(18(19)13-25)15-6-8-17(9-7-15)32-16-4-2-1-3-5-16/h2-13H,15H2,1H3,(H,27,28,29);1-12H,14H2,(H,30,31)(H,26,27,28)
InChIKeyKOGGTOYBXPWZJK-UHFFFAOYSA-N
XLogP10.69
TPSA205.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.76
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile (CID 159192421) is 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile is CC(=O)Cn1ccc(Nc2cc(Cl)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)n2)n1.N#Cc1c(Cl)cc(Nc2ccn(CC(=O)O)n2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is KOGGTOYBXPWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2.C23H16ClN5O3/c1-16(31)15-30-12-11-22(29-30)27-23-13-21(25)20(14-26)24(28-23)17-7-9-19(10-8-17)32-18-5-3-2-4-6-18;24-19-12-21(26-20-10-11-29(28-20)14-22(30)31)27-23(18(19)13-25)15-6-8-17(9-7-15)32-16-4-2-1-3-5-16/h2-13H,15H2,1H3,(H,27,28,29);1-12H,14H2,(H,30,31)(H,26,27,28).
What are the key properties of 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 889.76 g/mol, XLogP of 10.69, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 159192421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).