N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide

C24H23FN6O3 — CID 126729088

IUPACN-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide
SMILESNC(O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H23FN6O3/c25-16-5-3-15(4-6-16)24(34)29-18-9-7-17(8-10-18)28-23-20(21(26)33)22(30-31-23)27-13-14-1-11-19(32)12-2-14/h1-12,21,32-33H,13,26H2,(H,29,34)(H3,27,28,30,31)
InChIKeyYDSCVUAGDVUCEK-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.81
Rot. Bonds8

About N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide

N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide (PubChem CID 126729088) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide
PubChem CID126729088
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC NameN-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide
SMILESNC(O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H23FN6O3/c25-16-5-3-15(4-6-16)24(34)29-18-9-7-17(8-10-18)28-23-20(21(26)33)22(30-31-23)27-13-14-1-11-19(32)12-2-14/h1-12,21,32-33H,13,26H2,(H,29,34)(H3,27,28,30,31)
InChIKeyYDSCVUAGDVUCEK-UHFFFAOYSA-N
XLogP3.81
TPSA148.32 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 53.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide (CID 126729088) is N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide is NC(O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide?
The InChIKey is YDSCVUAGDVUCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c25-16-5-3-15(4-6-16)24(34)29-18-9-7-17(8-10-18)28-23-20(21(26)33)22(30-31-23)27-13-14-1-11-19(32)12-2-14/h1-12,21,32-33H,13,26H2,(H,29,34)(H3,27,28,30,31).
What are the key properties of N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide?
N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide has a molecular weight of 462.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[amino(hydroxy)methyl]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazol-5-yl]amino]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 126729088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).