1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea

C26H28F2N6O2 — CID 143254272

IUPAC1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1cn[nH]c1CNc1ccc(CN2CCOCC2)cc1CC1=CC1
InChIInChI=1S/C26H28F2N6O2/c27-21-5-4-20(13-22(21)28)31-26(35)32-24-15-30-33-25(24)14-29-23-6-3-18(12-19(23)11-17-1-2-17)16-34-7-9-36-10-8-34/h1,3-6,12-13,15,29H,2,7-11,14,16H2,(H,30,33)(H2,31,32,35)
InChIKeyFRUIPCRDPXVCHK-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.65
Rot. Bonds9

About 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea

1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea (PubChem CID 143254272) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea
PubChem CID143254272
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1cn[nH]c1CNc1ccc(CN2CCOCC2)cc1CC1=CC1
InChIInChI=1S/C26H28F2N6O2/c27-21-5-4-20(13-22(21)28)31-26(35)32-24-15-30-33-25(24)14-29-23-6-3-18(12-19(23)11-17-1-2-17)16-34-7-9-36-10-8-34/h1,3-6,12-13,15,29H,2,7-11,14,16H2,(H,30,33)(H2,31,32,35)
InChIKeyFRUIPCRDPXVCHK-UHFFFAOYSA-N
XLogP4.65
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea (CID 143254272) is 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1)Nc1cn[nH]c1CNc1ccc(CN2CCOCC2)cc1CC1=CC1.
What is the InChIKey of 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea?
The InChIKey is FRUIPCRDPXVCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c27-21-5-4-20(13-22(21)28)31-26(35)32-24-15-30-33-25(24)14-29-23-6-3-18(12-19(23)11-17-1-2-17)16-34-7-9-36-10-8-34/h1,3-6,12-13,15,29H,2,7-11,14,16H2,(H,30,33)(H2,31,32,35).
What are the key properties of 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea?
1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea has a molecular weight of 494.55 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 143254272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).