12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C18H18ClFN6 — CID 58364967

IUPAC12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC[C@H](NCCCF)C3)c12
InChIInChI=1S/C18H18ClFN6/c19-14-8-24-18-16(13-6-12(7-21)23-9-15(13)25-18)17(14)26-5-2-11(10-26)22-4-1-3-20/h6,8-9,11,22H,1-5,10H2,(H,24,25)/t11-/m0/s1
InChIKeyGLNJKSKFSBZCPB-NSHDSACASA-N
MW372.84 g/mol
LogP3.16
Rot. Bonds5

About 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 58364967) has the molecular formula C18H18ClFN6 and a molecular weight of 372.84 g/mol. Its IUPAC name is 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID58364967
Molecular FormulaC18H18ClFN6
Molecular Weight372.84 g/mol
Exact Mass372.13
IUPAC Name12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC[C@H](NCCCF)C3)c12
InChIInChI=1S/C18H18ClFN6/c19-14-8-24-18-16(13-6-12(7-21)23-9-15(13)25-18)17(14)26-5-2-11(10-26)22-4-1-3-20/h6,8-9,11,22H,1-5,10H2,(H,24,25)/t11-/m0/s1
InChIKeyGLNJKSKFSBZCPB-NSHDSACASA-N
XLogP3.16
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 58364967) is 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC[C@H](NCCCF)C3)c12.
What is the InChIKey of 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is GLNJKSKFSBZCPB-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClFN6/c19-14-8-24-18-16(13-6-12(7-21)23-9-15(13)25-18)17(14)26-5-2-11(10-26)22-4-1-3-20/h6,8-9,11,22H,1-5,10H2,(H,24,25)/t11-/m0/s1.
What are the key properties of 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 372.84 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 58364967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).