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

C17H15ClF2N6 — CID 53251991

IUPAC12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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](NCC(F)F)C3)c12
InChIInChI=1S/C17H15ClF2N6/c18-12-5-24-17-15(11-3-10(4-21)22-6-13(11)25-17)16(12)26-2-1-9(8-26)23-7-14(19)20/h3,5-6,9,14,23H,1-2,7-8H2,(H,24,25)/t9-/m0/s1
InChIKeyGWHWLKDBWVAWHR-VIFPVBQESA-N
MW376.80 g/mol
LogP3.07
Rot. Bonds4

About 12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)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 53251991) has the molecular formula C17H15ClF2N6 and a molecular weight of 376.80 g/mol. Its IUPAC name is 12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)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 CID53251991
Molecular FormulaC17H15ClF2N6
Molecular Weight376.80 g/mol
Exact Mass376.10
IUPAC Name12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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](NCC(F)F)C3)c12
InChIInChI=1S/C17H15ClF2N6/c18-12-5-24-17-15(11-3-10(4-21)22-6-13(11)25-17)16(12)26-2-1-9(8-26)23-7-14(19)20/h3,5-6,9,14,23H,1-2,7-8H2,(H,24,25)/t9-/m0/s1
InChIKeyGWHWLKDBWVAWHR-VIFPVBQESA-N
XLogP3.07
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)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 53251991) is 12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)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](NCC(F)F)C3)c12.
What is the InChIKey of 12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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 GWHWLKDBWVAWHR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClF2N6/c18-12-5-24-17-15(11-3-10(4-21)22-6-13(11)25-17)16(12)26-2-1-9(8-26)23-7-14(19)20/h3,5-6,9,14,23H,1-2,7-8H2,(H,24,25)/t9-/m0/s1.
What are the key properties of 12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)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-(2,2-difluoroethylamino)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 376.80 g/mol, XLogP of 3.07, 4 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-(2,2-difluoroethylamino)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 53251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).