(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24F2N6O2 — CID 171915241

IUPAC(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNc1ccnc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)n2c3cccc2=O)n1
InChIInChI=1S/C21H24F2N6O2/c1-24-16-5-7-25-20(26-16)28-10-13-9-14(11-28)18(29-15(13)3-2-4-17(29)30)19(31)27-8-6-21(22,23)12-27/h2-5,7,13-14,18H,6,8-12H2,1H3,(H,24,25,26)/t13-,14+,18-/m1/s1
InChIKeyGYBUDEAJRICRNV-QWQRMKEZSA-N
MW430.46 g/mol
LogP1.71
Rot. Bonds3

About (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171915241) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171915241
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCNc1ccnc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)n2c3cccc2=O)n1
InChIInChI=1S/C21H24F2N6O2/c1-24-16-5-7-25-20(26-16)28-10-13-9-14(11-28)18(29-15(13)3-2-4-17(29)30)19(31)27-8-6-21(22,23)12-27/h2-5,7,13-14,18H,6,8-12H2,1H3,(H,24,25,26)/t13-,14+,18-/m1/s1
InChIKeyGYBUDEAJRICRNV-QWQRMKEZSA-N
XLogP1.71
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171915241) is (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CNc1ccnc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)n2c3cccc2=O)n1.
What is the InChIKey of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GYBUDEAJRICRNV-QWQRMKEZSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-24-16-5-7-25-20(26-16)28-10-13-9-14(11-28)18(29-15(13)3-2-4-17(29)30)19(31)27-8-6-21(22,23)12-27/h2-5,7,13-14,18H,6,8-12H2,1H3,(H,24,25,26)/t13-,14+,18-/m1/s1.
What are the key properties of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 430.46 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171915241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).