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

C18H18ClFN6 — CID 53251990

IUPAC12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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(N(CCCF)[C@H]3CCNC3)c12
InChIInChI=1S/C18H18ClFN6/c19-14-9-24-18-16(13-6-11(7-21)23-10-15(13)25-18)17(14)26(5-1-3-20)12-2-4-22-8-12/h6,9-10,12,22H,1-5,8H2,(H,24,25)/t12-/m0/s1
InChIKeyZEWBIXIROYYOBB-LBPRGKRZSA-N
MW372.84 g/mol
LogP3.16
Rot. Bonds5

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

12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 53251990) has the molecular formula C18H18ClFN6 and a molecular weight of 372.84 g/mol. Its IUPAC name is 12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID53251990
Molecular FormulaC18H18ClFN6
Molecular Weight372.84 g/mol
Exact Mass372.13
IUPAC Name12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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(N(CCCF)[C@H]3CCNC3)c12
InChIInChI=1S/C18H18ClFN6/c19-14-9-24-18-16(13-6-11(7-21)23-10-15(13)25-18)17(14)26(5-1-3-20)12-2-4-22-8-12/h6,9-10,12,22H,1-5,8H2,(H,24,25)/t12-/m0/s1
InChIKeyZEWBIXIROYYOBB-LBPRGKRZSA-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

Analyze 12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 53251990) is 12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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(N(CCCF)[C@H]3CCNC3)c12.
What is the InChIKey of 12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is ZEWBIXIROYYOBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClFN6/c19-14-9-24-18-16(13-6-11(7-21)23-10-15(13)25-18)17(14)26(5-1-3-20)12-2-4-22-8-12/h6,9-10,12,22H,1-5,8H2,(H,24,25)/t12-/m0/s1.
What are the key properties of 12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
12-chloro-13-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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-[3-fluoropropyl-[(3S)-pyrrolidin-3-yl]amino]-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 53251990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).