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

C24H24FN5O4 — CID 118969018

IUPAC(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H24FN5O4/c25-16-3-1-2-15(10-16)20-4-5-21-23(28-20)30(18-7-9-29(21)12-18)24(33)27-17-6-8-26-22(11-17)34-14-19(32)13-31/h1-6,8,10-11,18-19,31-32H,7,9,12-14H2,(H,26,27,33)/t18-,19+/m0/s1
InChIKeyJNOCOVAJBLSHAZ-RBUKOAKNSA-N
MW465.49 g/mol
LogP2.65
Rot. Bonds6

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

(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969018) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969018
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H24FN5O4/c25-16-3-1-2-15(10-16)20-4-5-21-23(28-20)30(18-7-9-29(21)12-18)24(33)27-17-6-8-26-22(11-17)34-14-19(32)13-31/h1-6,8,10-11,18-19,31-32H,7,9,12-14H2,(H,26,27,33)/t18-,19+/m0/s1
InChIKeyJNOCOVAJBLSHAZ-RBUKOAKNSA-N
XLogP2.65
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969018) is (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is JNOCOVAJBLSHAZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H24FN5O4/c25-16-3-1-2-15(10-16)20-4-5-21-23(28-20)30(18-7-9-29(21)12-18)24(33)27-17-6-8-26-22(11-17)34-14-19(32)13-31/h1-6,8,10-11,18-19,31-32H,7,9,12-14H2,(H,26,27,33)/t18-,19+/m0/s1.
What are the key properties of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(3-fluorophenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 465.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-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 118969018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).