2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol

C24H21BrF3N5O2 — CID 178170239

IUPAC2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)Cc2c(c(Br)cc(F)c2OC(F)F)NCC4)cn1
InChIInChI=1S/C24H21BrF3N5O2/c1-24(2,34)22-30-9-13(10-31-22)12-3-4-17-18(7-12)33-11-14-20(29-6-5-19(33)32-17)15(25)8-16(26)21(14)35-23(27)28/h3-4,7-10,23,29,34H,5-6,11H2,1-2H3
InChIKeyJZNOCKZLYJCNML-UHFFFAOYSA-N
MW548.36 g/mol
LogP5.24
Rot. Bonds4

About 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 178170239) has the molecular formula C24H21BrF3N5O2 and a molecular weight of 548.36 g/mol. Its IUPAC name is 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID178170239
Molecular FormulaC24H21BrF3N5O2
Molecular Weight548.36 g/mol
Exact Mass547.08
IUPAC Name2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)Cc2c(c(Br)cc(F)c2OC(F)F)NCC4)cn1
InChIInChI=1S/C24H21BrF3N5O2/c1-24(2,34)22-30-9-13(10-31-22)12-3-4-17-18(7-12)33-11-14-20(29-6-5-19(33)32-17)15(25)8-16(26)21(14)35-23(27)28/h3-4,7-10,23,29,34H,5-6,11H2,1-2H3
InChIKeyJZNOCKZLYJCNML-UHFFFAOYSA-N
XLogP5.24
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Related Compounds

17-chloro-4-(difluoromethoxy)-5-methyl-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3(8),4,6,12,14(19),15,17-heptaene
CID 178170199
1-[(1R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-12-yl]ethanone
CID 137482720
2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 161248649
2-[(1R,11S,12R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-13-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-12-yl]propan-2-ol
CID 153284969
3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile
CID 122632097
1-[(1R,11R)-17-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]ethanone
CID 121263767
2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 151683934
3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol
CID 178039165
2-[5-[(1R,11R,13R)-18-(difluoromethoxy)-13-methyl-13-oxo-13λ6-thia-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14,16,18-octaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 140960175
2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531091
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one
CID 135286508
(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617424

Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol (CID 178170239) is 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)Cc2c(c(Br)cc(F)c2OC(F)F)NCC4)cn1.
What is the InChIKey of 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is JZNOCKZLYJCNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N5O2/c1-24(2,34)22-30-9-13(10-31-22)12-3-4-17-18(7-12)33-11-14-20(29-6-5-19(33)32-17)15(25)8-16(26)21(14)35-23(27)28/h3-4,7-10,23,29,34H,5-6,11H2,1-2H3.
What are the key properties of 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 548.36 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-bromo-4-(difluoromethoxy)-5-fluoro-1,9,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,12,14(19),15,17-heptaen-17-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 178170239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).