6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine

C18H20F3N5 — CID 59774261

IUPAC6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
SMILESNc1nc(N[C@H]2CNC[C@@H]2C(F)(F)F)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C18H20F3N5/c19-18(20,21)13-8-23-9-14(13)24-16-12-7-3-5-10-4-1-2-6-11(10)15(12)25-17(22)26-16/h1-2,4,6,13-14,23H,3,5,7-9H2,(H3,22,24,25,26)/t13-,14-/m0/s1
InChIKeyUOFXOVSYQAWSEE-KBPBESRZSA-N
MW363.39 g/mol
LogP2.78
Rot. Bonds2

About 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine

6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine (PubChem CID 59774261) has the molecular formula C18H20F3N5 and a molecular weight of 363.39 g/mol. Its IUPAC name is 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine.

Molecular Properties

Compound Name6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
PubChem CID59774261
Molecular FormulaC18H20F3N5
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
SMILESNc1nc(N[C@H]2CNC[C@@H]2C(F)(F)F)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C18H20F3N5/c19-18(20,21)13-8-23-9-14(13)24-16-12-7-3-5-10-4-1-2-6-11(10)15(12)25-17(22)26-16/h1-2,4,6,13-14,23H,3,5,7-9H2,(H3,22,24,25,26)/t13-,14-/m0/s1
InChIKeyUOFXOVSYQAWSEE-KBPBESRZSA-N
XLogP2.78
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
The IUPAC name of 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine (CID 59774261) is 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine.
What is the SMILES notation for 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
The canonical SMILES for 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine is Nc1nc(N[C@H]2CNC[C@@H]2C(F)(F)F)c2c(n1)-c1ccccc1CCC2.
What is the InChIKey of 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
The InChIKey is UOFXOVSYQAWSEE-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20F3N5/c19-18(20,21)13-8-23-9-14(13)24-16-12-7-3-5-10-4-1-2-6-11(10)15(12)25-17(22)26-16/h1-2,4,6,13-14,23H,3,5,7-9H2,(H3,22,24,25,26)/t13-,14-/m0/s1.
What are the key properties of 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine has a molecular weight of 363.39 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine is sourced from PubChem (CID 59774261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).