3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol

C20H19F3N6O — CID 67278124

IUPAC3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol
SMILESOCCCN1NCc2cc(Nc3ncc(F)c(Nc4ccc(F)c(F)c4)n3)ccc21
InChIInChI=1S/C20H19F3N6O/c21-15-4-2-14(9-16(15)22)26-19-17(23)11-24-20(28-19)27-13-3-5-18-12(8-13)10-25-29(18)6-1-7-30/h2-5,8-9,11,25,30H,1,6-7,10H2,(H2,24,26,27,28)
InChIKeyWLRXCNUIWCYIKM-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.59
Rot. Bonds7

About 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol

3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol (PubChem CID 67278124) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol
PubChem CID67278124
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol
SMILESOCCCN1NCc2cc(Nc3ncc(F)c(Nc4ccc(F)c(F)c4)n3)ccc21
InChIInChI=1S/C20H19F3N6O/c21-15-4-2-14(9-16(15)22)26-19-17(23)11-24-20(28-19)27-13-3-5-18-12(8-13)10-25-29(18)6-1-7-30/h2-5,8-9,11,25,30H,1,6-7,10H2,(H2,24,26,27,28)
InChIKeyWLRXCNUIWCYIKM-UHFFFAOYSA-N
XLogP3.59
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol with MolForge

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Related Compounds

4-N-(3,4-difluorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-6-yl)pyrimidine-2,4-diamine
CID 67277033
4-N-(4-chlorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-5-yl)pyrimidine-2,4-diamine
CID 66759074
methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66759065
methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 67233468
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
CID 66759751
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80926308
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
N-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-2,3-dihydroindazol-6-amine
CID 87335669

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol (CID 67278124) is 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol is OCCCN1NCc2cc(Nc3ncc(F)c(Nc4ccc(F)c(F)c4)n3)ccc21.
What is the InChIKey of 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol?
The InChIKey is WLRXCNUIWCYIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-15-4-2-14(9-16(15)22)26-19-17(23)11-24-20(28-19)27-13-3-5-18-12(8-13)10-25-29(18)6-1-7-30/h2-5,8-9,11,25,30H,1,6-7,10H2,(H2,24,26,27,28).
What are the key properties of 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol?
3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol has a molecular weight of 416.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol is sourced from PubChem (CID 67278124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).