5-[[(6S)-7-(2-aminoacetyl)-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

C26H24F3N7O4 — CID 59394450

IUPAC5-[[(6S)-7-(2-aminoacetyl)-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
SMILESC[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1C(=O)CN
InChIInChI=1S/C26H24F3N7O4/c1-14-8-17-18(12-36(14)22(37)11-30)31-13-32-23(17)39-16-2-3-19-15(9-16)4-7-35(19)24(38)33-21-10-20(40-34-21)25(5-6-25)26(27,28)29/h2-4,7,9-10,13-14H,5-6,8,11-12,30H2,1H3,(H,33,34,38)/t14-/m0/s1
InChIKeyLTTAJEZFTQHABS-AWEZNQCLSA-N
MW555.52 g/mol
LogP4.12
Rot. Bonds5

About 5-[[(6S)-7-(2-aminoacetyl)-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-(2-aminoacetyl)-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 59394450) has the molecular formula C26H24F3N7O4 and a molecular weight of 555.52 g/mol. Its IUPAC name is 5-[[(6S)-7-(2-aminoacetyl)-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-(2-aminoacetyl)-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 CID59394450
Molecular FormulaC26H24F3N7O4
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC Name5-[[(6S)-7-(2-aminoacetyl)-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
SMILESC[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1C(=O)CN
InChIInChI=1S/C26H24F3N7O4/c1-14-8-17-18(12-36(14)22(37)11-30)31-13-32-23(17)39-16-2-3-19-15(9-16)4-7-35(19)24(38)33-21-10-20(40-34-21)25(5-6-25)26(27,28)29/h2-4,7,9-10,13-14H,5-6,8,11-12,30H2,1H3,(H,33,34,38)/t14-/m0/s1
InChIKeyLTTAJEZFTQHABS-AWEZNQCLSA-N
XLogP4.12
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6S)-7-(2-aminoacetyl)-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-(2-aminoacetyl)-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 59394450) is 5-[[(6S)-7-(2-aminoacetyl)-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-(2-aminoacetyl)-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-(2-aminoacetyl)-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 C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1C(=O)CN.
What is the InChIKey of 5-[[(6S)-7-(2-aminoacetyl)-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 LTTAJEZFTQHABS-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H24F3N7O4/c1-14-8-17-18(12-36(14)22(37)11-30)31-13-32-23(17)39-16-2-3-19-15(9-16)4-7-35(19)24(38)33-21-10-20(40-34-21)25(5-6-25)26(27,28)29/h2-4,7,9-10,13-14H,5-6,8,11-12,30H2,1H3,(H,33,34,38)/t14-/m0/s1.
What are the key properties of 5-[[(6S)-7-(2-aminoacetyl)-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-(2-aminoacetyl)-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 555.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S)-7-(2-aminoacetyl)-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 59394450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).