(9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C20H19F3N8O2 — CID 121357631

IUPAC(9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H19F3N8O2/c1-10(20(21,22)23)26-17(32)13-2-3-14-16(27-13)31(12-5-7-30(14)9-12)19(33)29-18-25-8-11-4-6-24-15(11)28-18/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,26,32)(H2,24,25,28,29,33)/t10-,12+/m1/s1
InChIKeyIBHJUJTYJDFOEU-PWSUYJOCSA-N
MW460.42 g/mol
LogP2.66
Rot. Bonds3

About (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121357631) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121357631
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name(9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H19F3N8O2/c1-10(20(21,22)23)26-17(32)13-2-3-14-16(27-13)31(12-5-7-30(14)9-12)19(33)29-18-25-8-11-4-6-24-15(11)28-18/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,26,32)(H2,24,25,28,29,33)/t10-,12+/m1/s1
InChIKeyIBHJUJTYJDFOEU-PWSUYJOCSA-N
XLogP2.66
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121357631) is (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is IBHJUJTYJDFOEU-PWSUYJOCSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-10(20(21,22)23)26-17(32)13-2-3-14-16(27-13)31(12-5-7-30(14)9-12)19(33)29-18-25-8-11-4-6-24-15(11)28-18/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,26,32)(H2,24,25,28,29,33)/t10-,12+/m1/s1.
What are the key properties of (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 460.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121357631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).