1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol

C33H35F2N7O3 — CID 89495360

IUPAC1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC(O)CN4CCCCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C33H35F2N7O3/c1-2-44-24-16-27(34)26(28(35)17-24)20-42-29-9-5-4-8-25(29)31(40-42)33-37-18-30(32(39-33)38-22-10-12-36-13-11-22)45-21-23(43)19-41-14-6-3-7-15-41/h4-5,8-13,16-18,23,43H,2-3,6-7,14-15,19-21H2,1H3,(H,36,37,38,39)
InChIKeyBRELMQSKBQLEDD-UHFFFAOYSA-N
MW615.69 g/mol
LogP5.58
Rot. Bonds12

About 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol

1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol (PubChem CID 89495360) has the molecular formula C33H35F2N7O3 and a molecular weight of 615.69 g/mol. Its IUPAC name is 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol
PubChem CID89495360
Molecular FormulaC33H35F2N7O3
Molecular Weight615.69 g/mol
Exact Mass615.28
IUPAC Name1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC(O)CN4CCCCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C33H35F2N7O3/c1-2-44-24-16-27(34)26(28(35)17-24)20-42-29-9-5-4-8-25(29)31(40-42)33-37-18-30(32(39-33)38-22-10-12-36-13-11-22)45-21-23(43)19-41-14-6-3-7-15-41/h4-5,8-13,16-18,23,43H,2-3,6-7,14-15,19-21H2,1H3,(H,36,37,38,39)
InChIKeyBRELMQSKBQLEDD-UHFFFAOYSA-N
XLogP5.58
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol (CID 89495360) is 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol is CCOc1cc(F)c(Cn2nc(-c3ncc(OCC(O)CN4CCCCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol?
The InChIKey is BRELMQSKBQLEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O3/c1-2-44-24-16-27(34)26(28(35)17-24)20-42-29-9-5-4-8-25(29)31(40-42)33-37-18-30(32(39-33)38-22-10-12-36-13-11-22)45-21-23(43)19-41-14-6-3-7-15-41/h4-5,8-13,16-18,23,43H,2-3,6-7,14-15,19-21H2,1H3,(H,36,37,38,39).
What are the key properties of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol?
1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol has a molecular weight of 615.69 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 89495360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).