N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide

C24H23FN4O2 — CID 163286495

IUPACN-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide
SMILESCn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)CCc4ccoc4)c3)cc2)cn1
InChIInChI=1S/C24H23FN4O2/c1-29-15-20(14-27-29)19-5-2-17(3-6-19)13-26-21-7-8-22(25)23(12-21)28-24(30)9-4-18-10-11-31-16-18/h2-3,5-8,10-12,14-16,26H,4,9,13H2,1H3,(H,28,30)
InChIKeyBMNBEOPQCAKNPJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.00
Rot. Bonds8

About N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide

N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide (PubChem CID 163286495) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide
PubChem CID163286495
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide
SMILESCn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)CCc4ccoc4)c3)cc2)cn1
InChIInChI=1S/C24H23FN4O2/c1-29-15-20(14-27-29)19-5-2-17(3-6-19)13-26-21-7-8-22(25)23(12-21)28-24(30)9-4-18-10-11-31-16-18/h2-3,5-8,10-12,14-16,26H,4,9,13H2,1H3,(H,28,30)
InChIKeyBMNBEOPQCAKNPJ-UHFFFAOYSA-N
XLogP5.00
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide?
The IUPAC name of N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide (CID 163286495) is N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide.
What is the SMILES notation for N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide?
The canonical SMILES for N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide is Cn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)CCc4ccoc4)c3)cc2)cn1.
What is the InChIKey of N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide?
The InChIKey is BMNBEOPQCAKNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-29-15-20(14-27-29)19-5-2-17(3-6-19)13-26-21-7-8-22(25)23(12-21)28-24(30)9-4-18-10-11-31-16-18/h2-3,5-8,10-12,14-16,26H,4,9,13H2,1H3,(H,28,30).
What are the key properties of N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide?
N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide has a molecular weight of 418.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methylamino]phenyl]-3-(furan-3-yl)propanamide is sourced from PubChem (CID 163286495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).