5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide

C26H23F3N6O4 — CID 59394373

IUPAC5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
SMILESCC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2C[C@@H]1C
InChIInChI=1S/C26H23F3N6O4/c1-14-9-18-19(12-35(14)15(2)36)30-13-31-23(18)38-17-3-4-20-16(10-17)5-8-34(20)24(37)32-22-11-21(39-33-22)25(6-7-25)26(27,28)29/h3-5,8,10-11,13-14H,6-7,9,12H2,1-2H3,(H,32,33,37)/t14-/m0/s1
InChIKeyVOMJUZRBQBHXBW-AWEZNQCLSA-N
MW540.50 g/mol
LogP5.18
Rot. Bonds4

About 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide

5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide (PubChem CID 59394373) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
PubChem CID59394373
Molecular FormulaC26H23F3N6O4
Molecular Weight540.50 g/mol
Exact Mass540.17
IUPAC Name5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
SMILESCC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2C[C@@H]1C
InChIInChI=1S/C26H23F3N6O4/c1-14-9-18-19(12-35(14)15(2)36)30-13-31-23(18)38-17-3-4-20-16(10-17)5-8-34(20)24(37)32-22-11-21(39-33-22)25(6-7-25)26(27,28)29/h3-5,8,10-11,13-14H,6-7,9,12H2,1-2H3,(H,32,33,37)/t14-/m0/s1
InChIKeyVOMJUZRBQBHXBW-AWEZNQCLSA-N
XLogP5.18
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
The IUPAC name of 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide (CID 59394373) is 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide.
What is the SMILES notation for 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
The canonical SMILES for 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide is CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2C[C@@H]1C.
What is the InChIKey of 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
The InChIKey is VOMJUZRBQBHXBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c1-14-9-18-19(12-35(14)15(2)36)30-13-31-23(18)38-17-3-4-20-16(10-17)5-8-34(20)24(37)32-22-11-21(39-33-22)25(6-7-25)26(27,28)29/h3-5,8,10-11,13-14H,6-7,9,12H2,1-2H3,(H,32,33,37)/t14-/m0/s1.
What are the key properties of 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S)-7-acetyl-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide is sourced from PubChem (CID 59394373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).