2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C28H30FN7O2 — CID 155802710

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ncccn1)C1CCOCC1
InChIInChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)19-14-22-20(13-21(19)29)24-23(12-18(15-32-24)28(2,3)37)36(22)26(17-6-10-38-11-7-17)27-30-8-5-9-31-27/h5,8-9,12-15,17,26,37H,6-7,10-11H2,1-4H3/t26-/m0/s1
InChIKeyHFDBVTGBCJAHNS-SANMLTNESA-N
MW515.59 g/mol
LogP4.47
Rot. Bonds5

About 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 155802710) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID155802710
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ncccn1)C1CCOCC1
InChIInChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)19-14-22-20(13-21(19)29)24-23(12-18(15-32-24)28(2,3)37)36(22)26(17-6-10-38-11-7-17)27-30-8-5-9-31-27/h5,8-9,12-15,17,26,37H,6-7,10-11H2,1-4H3/t26-/m0/s1
InChIKeyHFDBVTGBCJAHNS-SANMLTNESA-N
XLogP4.47
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 155802710) is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ncccn1)C1CCOCC1.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is HFDBVTGBCJAHNS-SANMLTNESA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)19-14-22-20(13-21(19)29)24-23(12-18(15-32-24)28(2,3)37)36(22)26(17-6-10-38-11-7-17)27-30-8-5-9-31-27/h5,8-9,12-15,17,26,37H,6-7,10-11H2,1-4H3/t26-/m0/s1.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 515.59 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 155802710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).