1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea

C36H32F3N5O3 — CID 130176928

IUPAC1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea
SMILESNc1ccc(CNC(=O)NCc2ccc(-c3ccc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc3-c3ccc(F)cc3)o2)cn1
InChIInChI=1S/C36H32F3N5O3/c37-28-9-6-25(7-10-28)31-19-27(24-2-4-26(5-3-24)34(45)44-17-15-36(38,39)16-18-44)8-12-30(31)32-13-11-29(47-32)22-43-35(46)42-21-23-1-14-33(40)41-20-23/h1-14,19-20H,15-18,21-22H2,(H2,40,41)(H2,42,43,46)
InChIKeyOWEPWBOGKOFBLE-UHFFFAOYSA-N
MW639.68 g/mol
LogP7.27
Rot. Bonds8

About 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea

1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea (PubChem CID 130176928) has the molecular formula C36H32F3N5O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea
PubChem CID130176928
Molecular FormulaC36H32F3N5O3
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea
SMILESNc1ccc(CNC(=O)NCc2ccc(-c3ccc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc3-c3ccc(F)cc3)o2)cn1
InChIInChI=1S/C36H32F3N5O3/c37-28-9-6-25(7-10-28)31-19-27(24-2-4-26(5-3-24)34(45)44-17-15-36(38,39)16-18-44)8-12-30(31)32-13-11-29(47-32)22-43-35(46)42-21-23-1-14-33(40)41-20-23/h1-14,19-20H,15-18,21-22H2,(H2,40,41)(H2,42,43,46)
InChIKeyOWEPWBOGKOFBLE-UHFFFAOYSA-N
XLogP7.27
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea (CID 130176928) is 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea is Nc1ccc(CNC(=O)NCc2ccc(-c3ccc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc3-c3ccc(F)cc3)o2)cn1.
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea?
The InChIKey is OWEPWBOGKOFBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O3/c37-28-9-6-25(7-10-28)31-19-27(24-2-4-26(5-3-24)34(45)44-17-15-36(38,39)16-18-44)8-12-30(31)32-13-11-29(47-32)22-43-35(46)42-21-23-1-14-33(40)41-20-23/h1-14,19-20H,15-18,21-22H2,(H2,40,41)(H2,42,43,46).
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea?
1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea has a molecular weight of 639.68 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]furan-2-yl]methyl]urea is sourced from PubChem (CID 130176928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).