acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine

C22H17FN6O2 — CID 143908275

IUPACacetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine
SMILESCC(=O)O.Nc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1
InChIInChI=1S/C20H13FN6.C2H4O2/c21-14-9-26-20-19(18(14)12-3-4-17(22)25-8-12)13-6-15(24-10-16(13)27-20)11-2-1-5-23-7-11;1-2(3)4/h1-10H,(H2,22,25)(H,26,27);1H3,(H,3,4)
InChIKeyVTPQPGHNSZUPOS-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.05
Rot. Bonds2

About acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine

acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine (PubChem CID 143908275) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine.

Molecular Properties

Compound Nameacetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine
PubChem CID143908275
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Nameacetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine
SMILESCC(=O)O.Nc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1
InChIInChI=1S/C20H13FN6.C2H4O2/c21-14-9-26-20-19(18(14)12-3-4-17(22)25-8-12)13-6-15(24-10-16(13)27-20)11-2-1-5-23-7-11;1-2(3)4/h1-10H,(H2,22,25)(H,26,27);1H3,(H,3,4)
InChIKeyVTPQPGHNSZUPOS-UHFFFAOYSA-N
XLogP4.05
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine?
The IUPAC name of acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine (CID 143908275) is acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine.
What is the SMILES notation for acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine?
The canonical SMILES for acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine is CC(=O)O.Nc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1.
What is the InChIKey of acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine?
The InChIKey is VTPQPGHNSZUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6.C2H4O2/c21-14-9-26-20-19(18(14)12-3-4-17(22)25-8-12)13-6-15(24-10-16(13)27-20)11-2-1-5-23-7-11;1-2(3)4/h1-10H,(H2,22,25)(H,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine?
acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine has a molecular weight of 416.42 g/mol, XLogP of 4.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine is sourced from PubChem (CID 143908275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).