2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C31H35ClF2N8O5 — CID 175760836

IUPAC2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@@](F)(COc2nc(C3CNCCN3C(=O)O)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C31H35ClF2N8O5/c1-40-10-4-7-31(34,16-40)17-46-29-38-25(22-15-35-9-11-41(22)30(43)44)18-6-8-36-28(26(18)39-29)47-27-19-14-37-42(23-5-2-3-12-45-23)21(19)13-20(33)24(27)32/h6,8,13-14,22-23,35H,2-5,7,9-12,15-17H2,1H3,(H,43,44)/t22?,23?,31-/m0/s1
InChIKeyXSKJGPFGHMKNQQ-OTABCKCHSA-N
MW673.12 g/mol
LogP5.10
Rot. Bonds7

About 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175760836) has the molecular formula C31H35ClF2N8O5 and a molecular weight of 673.12 g/mol. Its IUPAC name is 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID175760836
Molecular FormulaC31H35ClF2N8O5
Molecular Weight673.12 g/mol
Exact Mass672.24
IUPAC Name2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@@](F)(COc2nc(C3CNCCN3C(=O)O)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C31H35ClF2N8O5/c1-40-10-4-7-31(34,16-40)17-46-29-38-25(22-15-35-9-11-41(22)30(43)44)18-6-8-36-28(26(18)39-29)47-27-19-14-37-42(23-5-2-3-12-45-23)21(19)13-20(33)24(27)32/h6,8,13-14,22-23,35H,2-5,7,9-12,15-17H2,1H3,(H,43,44)/t22?,23?,31-/m0/s1
InChIKeyXSKJGPFGHMKNQQ-OTABCKCHSA-N
XLogP5.10
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345810
tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175896992
tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175897055
tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345919
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702
6-chloro-8-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperidin-1-ylpyrido[3,4-d]pyrimidine
CID 159706359
2-methylsulfanyl-8-[1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-amine
CID 153418551
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041405
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole
CID 175977517
tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
CID 176754027

Frequently Asked Questions

What is the IUPAC name of 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175760836) is 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@@](F)(COc2nc(C3CNCCN3C(=O)O)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1.
What is the InChIKey of 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is XSKJGPFGHMKNQQ-OTABCKCHSA-N. The full InChI is InChI=1S/C31H35ClF2N8O5/c1-40-10-4-7-31(34,16-40)17-46-29-38-25(22-15-35-9-11-41(22)30(43)44)18-6-8-36-28(26(18)39-29)47-27-19-14-37-42(23-5-2-3-12-45-23)21(19)13-20(33)24(27)32/h6,8,13-14,22-23,35H,2-5,7,9-12,15-17H2,1H3,(H,43,44)/t22?,23?,31-/m0/s1.
What are the key properties of 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 673.12 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175760836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).