(R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol

C21H24F3N3O — CID 163822559

IUPAC(R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol
SMILESNc1ncc(C2=CN(C34CC(C3)C4)C([C@H](O)C3CC3)=CCC2)cc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O/c22-21(23,24)16-6-15(10-26-19(16)25)14-2-1-3-17(18(28)13-4-5-13)27(11-14)20-7-12(8-20)9-20/h3,6,10-13,18,28H,1-2,4-5,7-9H2,(H2,25,26)/t12?,18-,20?/m1/s1
InChIKeyNWQRHFQXOONLLE-RAEIMNJVSA-N
MW391.44 g/mol
LogP4.33
Rot. Bonds4

About (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol

(R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol (PubChem CID 163822559) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol.

Molecular Properties

Compound Name(R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol
PubChem CID163822559
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name(R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol
SMILESNc1ncc(C2=CN(C34CC(C3)C4)C([C@H](O)C3CC3)=CCC2)cc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O/c22-21(23,24)16-6-15(10-26-19(16)25)14-2-1-3-17(18(28)13-4-5-13)27(11-14)20-7-12(8-20)9-20/h3,6,10-13,18,28H,1-2,4-5,7-9H2,(H2,25,26)/t12?,18-,20?/m1/s1
InChIKeyNWQRHFQXOONLLE-RAEIMNJVSA-N
XLogP4.33
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol?
The IUPAC name of (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol (CID 163822559) is (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol.
What is the SMILES notation for (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol?
The canonical SMILES for (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol is Nc1ncc(C2=CN(C34CC(C3)C4)C([C@H](O)C3CC3)=CCC2)cc1C(F)(F)F.
What is the InChIKey of (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol?
The InChIKey is NWQRHFQXOONLLE-RAEIMNJVSA-N. The full InChI is InChI=1S/C21H24F3N3O/c22-21(23,24)16-6-15(10-26-19(16)25)14-2-1-3-17(18(28)13-4-5-13)27(11-14)20-7-12(8-20)9-20/h3,6,10-13,18,28H,1-2,4-5,7-9H2,(H2,25,26)/t12?,18-,20?/m1/s1.
What are the key properties of (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol?
(R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol has a molecular weight of 391.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]-cyclopropylmethanol is sourced from PubChem (CID 163822559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).