(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine

C19H22FN3 — CID 58622938

IUPAC(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
SMILESCN(C)[C@@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C19H22FN3/c1-19-11-13-12-21-23(16-7-5-15(20)6-8-16)17(13)10-14(19)4-9-18(19)22(2)3/h5-8,10,12,18H,4,9,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyFAIMUEMOVGZAGZ-MOPGFXCFSA-N
MW311.40 g/mol
LogP3.68
Rot. Bonds2

About (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine

(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine (PubChem CID 58622938) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine.

Molecular Properties

Compound Name(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
PubChem CID58622938
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
SMILESCN(C)[C@@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C19H22FN3/c1-19-11-13-12-21-23(16-7-5-15(20)6-8-16)17(13)10-14(19)4-9-18(19)22(2)3/h5-8,10,12,18H,4,9,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyFAIMUEMOVGZAGZ-MOPGFXCFSA-N
XLogP3.68
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine?
The IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine (CID 58622938) is (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine.
What is the SMILES notation for (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine?
The canonical SMILES for (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine is CN(C)[C@@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine?
The InChIKey is FAIMUEMOVGZAGZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H22FN3/c1-19-11-13-12-21-23(16-7-5-15(20)6-8-16)17(13)10-14(19)4-9-18(19)22(2)3/h5-8,10,12,18H,4,9,11H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine?
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine has a molecular weight of 311.40 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine is sourced from PubChem (CID 58622938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).