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

C17H14ClF3N6 — CID 67248695

IUPAC12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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(CC(F)(F)F)[C@H]3CCNC3)c12
InChIInChI=1S/C17H14ClF3N6/c18-12-6-25-16-14(11-3-9(4-22)24-7-13(11)26-16)15(12)27(8-17(19,20)21)10-1-2-23-5-10/h3,6-7,10,23H,1-2,5,8H2,(H,25,26)/t10-/m0/s1
InChIKeyGJFKIDZQSCWRAM-JTQLQIEISA-N
MW394.79 g/mol
LogP3.37
Rot. Bonds3

About 12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 67248695) has the molecular formula C17H14ClF3N6 and a molecular weight of 394.79 g/mol. Its IUPAC name is 12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID67248695
Molecular FormulaC17H14ClF3N6
Molecular Weight394.79 g/mol
Exact Mass394.09
IUPAC Name12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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(CC(F)(F)F)[C@H]3CCNC3)c12
InChIInChI=1S/C17H14ClF3N6/c18-12-6-25-16-14(11-3-9(4-22)24-7-13(11)26-16)15(12)27(8-17(19,20)21)10-1-2-23-5-10/h3,6-7,10,23H,1-2,5,8H2,(H,25,26)/t10-/m0/s1
InChIKeyGJFKIDZQSCWRAM-JTQLQIEISA-N
XLogP3.37
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 67248695) is 12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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(CC(F)(F)F)[C@H]3CCNC3)c12.
What is the InChIKey of 12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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 GJFKIDZQSCWRAM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF3N6/c18-12-6-25-16-14(11-3-9(4-22)24-7-13(11)26-16)15(12)27(8-17(19,20)21)10-1-2-23-5-10/h3,6-7,10,23H,1-2,5,8H2,(H,25,26)/t10-/m0/s1.
What are the key properties of 12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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 394.79 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)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 67248695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).