1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one

C30H29F2N3O2 — CID 152832065

IUPAC1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one
SMILESCCC(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3NC(CO)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H29F2N3O2/c1-2-30(31,32)25-14-10-22(11-15-25)19-26(37)18-21-8-12-24(13-9-21)28-29(34-17-16-33-28)35-27(20-36)23-6-4-3-5-7-23/h3-17,27,36H,2,18-20H2,1H3,(H,34,35)
InChIKeySWKJGDANCBRBRT-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.15
Rot. Bonds11

About 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one

1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one (PubChem CID 152832065) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one
PubChem CID152832065
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one
SMILESCCC(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3NC(CO)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H29F2N3O2/c1-2-30(31,32)25-14-10-22(11-15-25)19-26(37)18-21-8-12-24(13-9-21)28-29(34-17-16-33-28)35-27(20-36)23-6-4-3-5-7-23/h3-17,27,36H,2,18-20H2,1H3,(H,34,35)
InChIKeySWKJGDANCBRBRT-UHFFFAOYSA-N
XLogP6.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one?
The IUPAC name of 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one (CID 152832065) is 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one is CCC(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3NC(CO)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one?
The InChIKey is SWKJGDANCBRBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-2-30(31,32)25-14-10-22(11-15-25)19-26(37)18-21-8-12-24(13-9-21)28-29(34-17-16-33-28)35-27(20-36)23-6-4-3-5-7-23/h3-17,27,36H,2,18-20H2,1H3,(H,34,35).
What are the key properties of 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one?
1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one has a molecular weight of 501.58 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 152832065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).