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

C35H43ClF2N8O5 — CID 139345988

IUPACtert-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
SMILESCN1CCC[C@@](F)(COc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C35H43ClF2N8O5/c1-34(2,3)51-33(47)45-15-13-44(14-16-45)30-22-9-11-39-31(28(22)41-32(42-30)49-21-35(38)10-7-12-43(4)20-35)50-29-23-19-40-46(26-8-5-6-17-48-26)25(23)18-24(37)27(29)36/h9,11,18-19,26H,5-8,10,12-17,20-21H2,1-4H3/t26?,35-/m0/s1
InChIKeyJNHFGYODPBBMGH-KYCPNWFMSA-N
MW729.23 g/mol
LogP6.53
Rot. Bonds7

About 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

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 (PubChem CID 139345988) has the molecular formula C35H43ClF2N8O5 and a molecular weight of 729.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID139345988
Molecular FormulaC35H43ClF2N8O5
Molecular Weight729.23 g/mol
Exact Mass728.30
IUPAC Nametert-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
SMILESCN1CCC[C@@](F)(COc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1
InChIInChI=1S/C35H43ClF2N8O5/c1-34(2,3)51-33(47)45-15-13-44(14-16-45)30-22-9-11-39-31(28(22)41-32(42-30)49-21-35(38)10-7-12-43(4)20-35)50-29-23-19-40-46(26-8-5-6-17-48-26)25(23)18-24(37)27(29)36/h9,11,18-19,26H,5-8,10,12-17,20-21H2,1-4H3/t26?,35-/m0/s1
InChIKeyJNHFGYODPBBMGH-KYCPNWFMSA-N
XLogP6.53
TPSA120.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.23
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 139345988) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@@](F)(COc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccnc(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is JNHFGYODPBBMGH-KYCPNWFMSA-N. The full InChI is InChI=1S/C35H43ClF2N8O5/c1-34(2,3)51-33(47)45-15-13-44(14-16-45)30-22-9-11-39-31(28(22)41-32(42-30)49-21-35(38)10-7-12-43(4)20-35)50-29-23-19-40-46(26-8-5-6-17-48-26)25(23)18-24(37)27(29)36/h9,11,18-19,26H,5-8,10,12-17,20-21H2,1-4H3/t26?,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 729.23 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139345988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).