4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C25H21ClF2N6O3 — CID 86580573

IUPAC4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(=O)O)n3)c(Cl)c2C2CC2)c(F)c1
InChIInChI=1S/C25H21ClF2N6O3/c1-2-37-14-9-17(27)16(18(28)10-14)12-34-23(13-3-4-13)21(26)22(33-34)24-30-8-6-20(32-24)31-19-5-7-29-11-15(19)25(35)36/h5-11,13H,2-4,12H2,1H3,(H,35,36)(H,29,30,31,32)
InChIKeyMKUKDICMGWXEMU-UHFFFAOYSA-N
MW526.93 g/mol
LogP5.43
Rot. Bonds9

About 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 86580573) has the molecular formula C25H21ClF2N6O3 and a molecular weight of 526.93 g/mol. Its IUPAC name is 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID86580573
Molecular FormulaC25H21ClF2N6O3
Molecular Weight526.93 g/mol
Exact Mass526.13
IUPAC Name4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(=O)O)n3)c(Cl)c2C2CC2)c(F)c1
InChIInChI=1S/C25H21ClF2N6O3/c1-2-37-14-9-17(27)16(18(28)10-14)12-34-23(13-3-4-13)21(26)22(33-34)24-30-8-6-20(32-24)31-19-5-7-29-11-15(19)25(35)36/h5-11,13H,2-4,12H2,1H3,(H,35,36)(H,29,30,31,32)
InChIKeyMKUKDICMGWXEMU-UHFFFAOYSA-N
XLogP5.43
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

US9765058, Example 2-2-9
CID 86580571
isopropyl 4-(4-methoxyphenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11670428
ethyl 4-(4-methoxyphenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11684389
US9765058, Example 2-4-1
CID 86580735
US9765058, Example 2-3-2
CID 86580736
US9765058, Example 2-4-3
CID 86580737
US9765058, Example 2-4-4
CID 86580898
US9765058, Example 2-4-5
CID 86580901
4-({2-[4-chloro-5-cyclopropyl-1-(4-ethoxy-2,6-difluorobenzyl)-1H-pyrazol-3-yl]pyrimidin-4-yl}amino)-N-methylnicotinamide
CID 86582691
US9765058, Example 2-1-2
CID 86582692
US9765058, Example 2-2-2
CID 86582840
US9765058, Example 2-2-3
CID 86582841

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 86580573) is 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is CCOc1cc(F)c(Cn2nc(-c3nccc(Nc4ccncc4C(=O)O)n3)c(Cl)c2C2CC2)c(F)c1.
What is the InChIKey of 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is MKUKDICMGWXEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N6O3/c1-2-37-14-9-17(27)16(18(28)10-14)12-34-23(13-3-4-13)21(26)22(33-34)24-30-8-6-20(32-24)31-19-5-7-29-11-15(19)25(35)36/h5-11,13H,2-4,12H2,1H3,(H,35,36)(H,29,30,31,32).
What are the key properties of 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 526.93 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 86580573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).