(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

C25H21F3N6O3 — CID 155387279

About (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 155387279) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

• Compound Name: (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
• PubChem CID: 155387279
• Molecular Formula: C25H21F3N6O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.16
• IUPAC Name: (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
• SMILES: O=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2C(F)(F)F)cc1
• InChI: InChI=1S/C25H21F3N6O3/c26-25(27,28)22-18(14-3-5-16(6-4-14)33-9-1-2-20(33)35)12-30-24(32-22)31-15-10-19-23(29-11-15)37-13-17-7-8-21(36)34(17)19/h3-6,10-12,17H,1-2,7-9,13H2,(H,30,31,32)/t17-/m0/s1
• InChIKey: DIUPTLREZPLOAN-KRWDZBQOSA-N
• XLogP: 4.32
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

The IUPAC name of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 155387279) is (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

What is the SMILES notation for (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

The canonical SMILES for (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is O=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2C(F)(F)F)cc1.

What is the InChIKey of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

The InChIKey is DIUPTLREZPLOAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c26-25(27,28)22-18(14-3-5-16(6-4-14)33-9-1-2-20(33)35)12-30-24(32-22)31-15-10-19-23(29-11-15)37-13-17-7-8-21(36)34(17)19/h3-6,10-12,17H,1-2,7-9,13H2,(H,30,31,32)/t17-/m0/s1.

What are the key properties of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?

(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 510.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 155387279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).