N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine

C21H13F6N7 — CID 166547779

IUPACN-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine
SMILESFc1cncc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12
InChIInChI=1S/C21H13F6N7/c22-14-8-28-9-15-17(14)18(31-19-32-30-11-34(15)19)33(10-16(23)24)13-2-6-29-12(7-13)1-3-20(4-5-20)21(25,26)27/h2,6-9,11,16H,4-5,10H2
InChIKeyPAXVNRYSOIWZKD-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.30
Rot. Bonds4

About N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine

N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine (PubChem CID 166547779) has the molecular formula C21H13F6N7 and a molecular weight of 477.37 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine
PubChem CID166547779
Molecular FormulaC21H13F6N7
Molecular Weight477.37 g/mol
Exact Mass477.11
IUPAC NameN-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine
SMILESFc1cncc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12
InChIInChI=1S/C21H13F6N7/c22-14-8-28-9-15-17(14)18(31-19-32-30-11-34(15)19)33(10-16(23)24)13-2-6-29-12(7-13)1-3-20(4-5-20)21(25,26)27/h2,6-9,11,16H,4-5,10H2
InChIKeyPAXVNRYSOIWZKD-UHFFFAOYSA-N
XLogP4.30
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?
The IUPAC name of N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine (CID 166547779) is N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine is Fc1cncc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12.
What is the InChIKey of N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?
The InChIKey is PAXVNRYSOIWZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N7/c22-14-8-28-9-15-17(14)18(31-19-32-30-11-34(15)19)33(10-16(23)24)13-2-6-29-12(7-13)1-3-20(4-5-20)21(25,26)27/h2,6-9,11,16H,4-5,10H2.
What are the key properties of N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?
N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine has a molecular weight of 477.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine is sourced from PubChem (CID 166547779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).