(9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H23FN6O4 — CID 118969013

IUPAC(9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OCC(O)CO)n1)N1c2nc(-c3cccc(F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H23FN6O4/c24-15-3-1-2-14(10-15)18-4-5-19-21(26-18)30(16-7-9-29(19)11-16)23(33)28-20-6-8-25-22(27-20)34-13-17(32)12-31/h1-6,8,10,16-17,31-32H,7,9,11-13H2,(H,25,27,28,33)/t16-,17?/m0/s1
InChIKeyMIDXTIPDKVUELG-BHWOMJMDSA-N
MW466.47 g/mol
LogP2.04
Rot. Bonds6

About (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969013) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969013
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name(9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OCC(O)CO)n1)N1c2nc(-c3cccc(F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C23H23FN6O4/c24-15-3-1-2-14(10-15)18-4-5-19-21(26-18)30(16-7-9-29(19)11-16)23(33)28-20-6-8-25-22(27-20)34-13-17(32)12-31/h1-6,8,10,16-17,31-32H,7,9,11-13H2,(H,25,27,28,33)/t16-,17?/m0/s1
InChIKeyMIDXTIPDKVUELG-BHWOMJMDSA-N
XLogP2.04
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969013) is (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccnc(OCC(O)CO)n1)N1c2nc(-c3cccc(F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is MIDXTIPDKVUELG-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H23FN6O4/c24-15-3-1-2-14(10-15)18-4-5-19-21(26-18)30(16-7-9-29(19)11-16)23(33)28-20-6-8-25-22(27-20)34-13-17(32)12-31/h1-6,8,10,16-17,31-32H,7,9,11-13H2,(H,25,27,28,33)/t16-,17?/m0/s1.
What are the key properties of (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).