5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C24H21F4N5O4 — CID 46224287

IUPAC5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CNC(CO)CO)ncn3)ccc21
InChIInChI=1S/C24H21F4N5O4/c25-20-3-1-15(8-19(20)24(26,27)28)32-23(36)33-6-5-14-7-18(2-4-21(14)33)37-22-9-16(30-13-31-22)10-29-17(11-34)12-35/h1-9,13,17,29,34-35H,10-12H2,(H,32,36)
InChIKeyDNLXAGLEECYZMB-UHFFFAOYSA-N
MW519.46 g/mol
LogP3.90
Rot. Bonds8

About 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 46224287) has the molecular formula C24H21F4N5O4 and a molecular weight of 519.46 g/mol. Its IUPAC name is 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID46224287
Molecular FormulaC24H21F4N5O4
Molecular Weight519.46 g/mol
Exact Mass519.15
IUPAC Name5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CNC(CO)CO)ncn3)ccc21
InChIInChI=1S/C24H21F4N5O4/c25-20-3-1-15(8-19(20)24(26,27)28)32-23(36)33-6-5-14-7-18(2-4-21(14)33)37-22-9-16(30-13-31-22)10-29-17(11-34)12-35/h1-9,13,17,29,34-35H,10-12H2,(H,32,36)
InChIKeyDNLXAGLEECYZMB-UHFFFAOYSA-N
XLogP3.90
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 46224287) is 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CNC(CO)CO)ncn3)ccc21.
What is the InChIKey of 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is DNLXAGLEECYZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O4/c25-20-3-1-15(8-19(20)24(26,27)28)32-23(36)33-6-5-14-7-18(2-4-21(14)33)37-22-9-16(30-13-31-22)10-29-17(11-34)12-35/h1-9,13,17,29,34-35H,10-12H2,(H,32,36).
What are the key properties of 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 46224287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).