(3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C25H23F7N4O — CID 10324641

IUPAC(3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIInChI=1S/C25H23F7N4O/c1-35-20-6-7-36(22(37)11-16(33)9-14-10-18(28)19(29)12-17(14)27)21(8-13-2-4-15(26)5-3-13)23(20)34-24(35)25(30,31)32/h2-5,10,12,16,21H,6-9,11,33H2,1H3/t16-,21?/m1/s1
InChIKeySHXFVDFLOALCAW-UJONTBEJSA-N
MW528.47 g/mol
LogP4.62
Rot. Bonds6

About (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 10324641) has the molecular formula C25H23F7N4O and a molecular weight of 528.47 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID10324641
Molecular FormulaC25H23F7N4O
Molecular Weight528.47 g/mol
Exact Mass528.18
IUPAC Name(3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIInChI=1S/C25H23F7N4O/c1-35-20-6-7-36(22(37)11-16(33)9-14-10-18(28)19(29)12-17(14)27)21(8-13-2-4-15(26)5-3-13)23(20)34-24(35)25(30,31)32/h2-5,10,12,16,21H,6-9,11,33H2,1H3/t16-,21?/m1/s1
InChIKeySHXFVDFLOALCAW-UJONTBEJSA-N
XLogP4.62
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 10324641) is (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1.
What is the InChIKey of (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is SHXFVDFLOALCAW-UJONTBEJSA-N. The full InChI is InChI=1S/C25H23F7N4O/c1-35-20-6-7-36(22(37)11-16(33)9-14-10-18(28)19(29)12-17(14)27)21(8-13-2-4-15(26)5-3-13)23(20)34-24(35)25(30,31)32/h2-5,10,12,16,21H,6-9,11,33H2,1H3/t16-,21?/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 528.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-[(4-fluorophenyl)methyl]-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 10324641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).