N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide

C23H22FN5O2 — CID 163286483

IUPACN-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide
SMILESNc1[nH]ncc1-c1ccc(CNc2ccc(F)c(NC(=O)CCc3ccco3)c2)cc1
InChIInChI=1S/C23H22FN5O2/c24-20-9-7-17(12-21(20)28-22(30)10-8-18-2-1-11-31-18)26-13-15-3-5-16(6-4-15)19-14-27-29-23(19)25/h1-7,9,11-12,14,26H,8,10,13H2,(H,28,30)(H3,25,27,29)
InChIKeyZCHBOFVVEFDWSY-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.57
Rot. Bonds8

About N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide

N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide (PubChem CID 163286483) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide
PubChem CID163286483
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide
SMILESNc1[nH]ncc1-c1ccc(CNc2ccc(F)c(NC(=O)CCc3ccco3)c2)cc1
InChIInChI=1S/C23H22FN5O2/c24-20-9-7-17(12-21(20)28-22(30)10-8-18-2-1-11-31-18)26-13-15-3-5-16(6-4-15)19-14-27-29-23(19)25/h1-7,9,11-12,14,26H,8,10,13H2,(H,28,30)(H3,25,27,29)
InChIKeyZCHBOFVVEFDWSY-UHFFFAOYSA-N
XLogP4.57
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide?
The IUPAC name of N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide (CID 163286483) is N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide?
The canonical SMILES for N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide is Nc1[nH]ncc1-c1ccc(CNc2ccc(F)c(NC(=O)CCc3ccco3)c2)cc1.
What is the InChIKey of N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide?
The InChIKey is ZCHBOFVVEFDWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-20-9-7-17(12-21(20)28-22(30)10-8-18-2-1-11-31-18)26-13-15-3-5-16(6-4-15)19-14-27-29-23(19)25/h1-7,9,11-12,14,26H,8,10,13H2,(H,28,30)(H3,25,27,29).
What are the key properties of N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide?
N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide has a molecular weight of 419.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 163286483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).