5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C27H27F3N6O4 — CID 59596370

IUPAC5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C27H27F3N6O4/c1-17(37)33-24-14-25(32-16-31-24)40-21-4-5-23-18(12-21)6-7-36(23)26(38)34-20-3-2-19(22(13-20)27(28,29)30)15-35-8-10-39-11-9-35/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,38)(H,31,32,33,37)
InChIKeyBFAPXOQBFFFFOP-UHFFFAOYSA-N
MW556.55 g/mol
LogP4.67
Rot. Bonds6

About 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 59596370) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID59596370
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C27H27F3N6O4/c1-17(37)33-24-14-25(32-16-31-24)40-21-4-5-23-18(12-21)6-7-36(23)26(38)34-20-3-2-19(22(13-20)27(28,29)30)15-35-8-10-39-11-9-35/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,38)(H,31,32,33,37)
InChIKeyBFAPXOQBFFFFOP-UHFFFAOYSA-N
XLogP4.67
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 59596370) is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)ncn1.
What is the InChIKey of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is BFAPXOQBFFFFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-17(37)33-24-14-25(32-16-31-24)40-21-4-5-23-18(12-21)6-7-36(23)26(38)34-20-3-2-19(22(13-20)27(28,29)30)15-35-8-10-39-11-9-35/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,38)(H,31,32,33,37).
What are the key properties of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 59596370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).