3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol

C35H29F6N7O3 — CID 118961966

IUPAC3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO)c(N(c4ccnc(C(F)F)c4)c4ccnc(C(F)F)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C35H29F6N7O3/c1-2-50-22-16-25(36)24(26(37)17-22)19-47-29-7-4-3-6-23(29)31(46-47)34-44-18-30(51-13-5-12-49)35(45-34)48(20-8-10-42-27(14-20)32(38)39)21-9-11-43-28(15-21)33(40)41/h3-4,6-11,14-18,32-33,49H,2,5,12-13,19H2,1H3
InChIKeyVTPGDHDZXWJCBP-UHFFFAOYSA-N
MW709.65 g/mol
LogP8.11
Rot. Bonds14

About 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol

3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol (PubChem CID 118961966) has the molecular formula C35H29F6N7O3 and a molecular weight of 709.65 g/mol. Its IUPAC name is 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol
PubChem CID118961966
Molecular FormulaC35H29F6N7O3
Molecular Weight709.65 g/mol
Exact Mass709.22
IUPAC Name3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO)c(N(c4ccnc(C(F)F)c4)c4ccnc(C(F)F)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C35H29F6N7O3/c1-2-50-22-16-25(36)24(26(37)17-22)19-47-29-7-4-3-6-23(29)31(46-47)34-44-18-30(51-13-5-12-49)35(45-34)48(20-8-10-42-27(14-20)32(38)39)21-9-11-43-28(15-21)33(40)41/h3-4,6-11,14-18,32-33,49H,2,5,12-13,19H2,1H3
InChIKeyVTPGDHDZXWJCBP-UHFFFAOYSA-N
XLogP8.11
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.65
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol (CID 118961966) is 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO)c(N(c4ccnc(C(F)F)c4)c4ccnc(C(F)F)c4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol?
The InChIKey is VTPGDHDZXWJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F6N7O3/c1-2-50-22-16-25(36)24(26(37)17-22)19-47-29-7-4-3-6-23(29)31(46-47)34-44-18-30(51-13-5-12-49)35(45-34)48(20-8-10-42-27(14-20)32(38)39)21-9-11-43-28(15-21)33(40)41/h3-4,6-11,14-18,32-33,49H,2,5,12-13,19H2,1H3.
What are the key properties of 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol?
3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol has a molecular weight of 709.65 g/mol, XLogP of 8.11, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis[2-(difluoromethyl)-4-pyridinyl]amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropan-1-ol is sourced from PubChem (CID 118961966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).