12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine

C16H17ClF2N6 — CID 154040530

IUPAC12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CCC(NCC(F)F)C3)c12
InChIInChI=1S/C16H17ClF2N6/c17-10-4-23-16-14(9-3-13(20)22-5-11(9)24-16)15(10)25-2-1-8(7-25)21-6-12(18)19/h3-5,8,12,21H,1-2,6-7H2,(H2,20,22)(H,23,24)
InChIKeyQWLPFRBBYGGWAO-UHFFFAOYSA-N
MW366.80 g/mol
LogP2.78
Rot. Bonds4

About 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine

12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine (PubChem CID 154040530) has the molecular formula C16H17ClF2N6 and a molecular weight of 366.80 g/mol. Its IUPAC name is 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine.

Molecular Properties

Compound Name12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine
PubChem CID154040530
Molecular FormulaC16H17ClF2N6
Molecular Weight366.80 g/mol
Exact Mass366.12
IUPAC Name12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CCC(NCC(F)F)C3)c12
InChIInChI=1S/C16H17ClF2N6/c17-10-4-23-16-14(9-3-13(20)22-5-11(9)24-16)15(10)25-2-1-8(7-25)21-6-12(18)19/h3-5,8,12,21H,1-2,6-7H2,(H2,20,22)(H,23,24)
InChIKeyQWLPFRBBYGGWAO-UHFFFAOYSA-N
XLogP2.78
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine?
The IUPAC name of 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine (CID 154040530) is 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine.
What is the SMILES notation for 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine?
The canonical SMILES for 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine is Nc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CCC(NCC(F)F)C3)c12.
What is the InChIKey of 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine?
The InChIKey is QWLPFRBBYGGWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N6/c17-10-4-23-16-14(9-3-13(20)22-5-11(9)24-16)15(10)25-2-1-8(7-25)21-6-12(18)19/h3-5,8,12,21H,1-2,6-7H2,(H2,20,22)(H,23,24).
What are the key properties of 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine?
12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine has a molecular weight of 366.80 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-[3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-amine is sourced from PubChem (CID 154040530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).