2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol

C20H27F3N4O — CID 171817361

IUPAC2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1/C(N)=C/C1=C(N)N(C[C@@H]2CCCN2)CCC1
InChIInChI=1S/C20H27F3N4O/c1-12-8-14(20(21,22)23)10-17(28)18(12)16(24)9-13-4-3-7-27(19(13)25)11-15-5-2-6-26-15/h8-10,15,26,28H,2-7,11,24-25H2,1H3/b16-9-/t15-/m0/s1
InChIKeyVFIXCPWDDHQJQS-HVVQPJKBSA-N
MW396.46 g/mol
LogP3.04
Rot. Bonds4

About 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol

2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 171817361) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID171817361
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1/C(N)=C/C1=C(N)N(C[C@@H]2CCCN2)CCC1
InChIInChI=1S/C20H27F3N4O/c1-12-8-14(20(21,22)23)10-17(28)18(12)16(24)9-13-4-3-7-27(19(13)25)11-15-5-2-6-26-15/h8-10,15,26,28H,2-7,11,24-25H2,1H3/b16-9-/t15-/m0/s1
InChIKeyVFIXCPWDDHQJQS-HVVQPJKBSA-N
XLogP3.04
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol (CID 171817361) is 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1/C(N)=C/C1=C(N)N(C[C@@H]2CCCN2)CCC1.
What is the InChIKey of 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is VFIXCPWDDHQJQS-HVVQPJKBSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-12-8-14(20(21,22)23)10-17(28)18(12)16(24)9-13-4-3-7-27(19(13)25)11-15-5-2-6-26-15/h8-10,15,26,28H,2-7,11,24-25H2,1H3/b16-9-/t15-/m0/s1.
What are the key properties of 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol?
2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 396.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[6-amino-1-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyridin-5-yl]ethenyl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171817361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).