1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea

C39H42FN11O4 — CID 134535623

IUPAC1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea
SMILESCOc1cccc(CN(CCN(C)COCCC(NC(=O)Nc2cc(-c3ccncc3)[nH]n2)c2cccc(F)c2)C(=O)Nc2cc(-c3ccncc3)[nH]n2)c1
InChIInChI=1S/C39H42FN11O4/c1-50(18-19-51(25-27-5-3-8-32(21-27)54-2)39(53)45-37-24-35(47-49-37)29-11-16-42-17-12-29)26-55-20-13-33(30-6-4-7-31(40)22-30)43-38(52)44-36-23-34(46-48-36)28-9-14-41-15-10-28/h3-12,14-17,21-24,33H,13,18-20,25-26H2,1-2H3,(H2,45,47,49,53)(H3,43,44,46,48,52)
InChIKeyCUFBBINTHGTMKU-UHFFFAOYSA-N
MW747.84 g/mol
LogP6.30
Rot. Bonds17

About 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea

1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea (PubChem CID 134535623) has the molecular formula C39H42FN11O4 and a molecular weight of 747.84 g/mol. Its IUPAC name is 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea
PubChem CID134535623
Molecular FormulaC39H42FN11O4
Molecular Weight747.84 g/mol
Exact Mass747.34
IUPAC Name1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea
SMILESCOc1cccc(CN(CCN(C)COCCC(NC(=O)Nc2cc(-c3ccncc3)[nH]n2)c2cccc(F)c2)C(=O)Nc2cc(-c3ccncc3)[nH]n2)c1
InChIInChI=1S/C39H42FN11O4/c1-50(18-19-51(25-27-5-3-8-32(21-27)54-2)39(53)45-37-24-35(47-49-37)29-11-16-42-17-12-29)26-55-20-13-33(30-6-4-7-31(40)22-30)43-38(52)44-36-23-34(46-48-36)28-9-14-41-15-10-28/h3-12,14-17,21-24,33H,13,18-20,25-26H2,1-2H3,(H2,45,47,49,53)(H3,43,44,46,48,52)
InChIKeyCUFBBINTHGTMKU-UHFFFAOYSA-N
XLogP6.30
TPSA178.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.84
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea (CID 134535623) is 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea is COc1cccc(CN(CCN(C)COCCC(NC(=O)Nc2cc(-c3ccncc3)[nH]n2)c2cccc(F)c2)C(=O)Nc2cc(-c3ccncc3)[nH]n2)c1.
What is the InChIKey of 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea?
The InChIKey is CUFBBINTHGTMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN11O4/c1-50(18-19-51(25-27-5-3-8-32(21-27)54-2)39(53)45-37-24-35(47-49-37)29-11-16-42-17-12-29)26-55-20-13-33(30-6-4-7-31(40)22-30)43-38(52)44-36-23-34(46-48-36)28-9-14-41-15-10-28/h3-12,14-17,21-24,33H,13,18-20,25-26H2,1-2H3,(H2,45,47,49,53)(H3,43,44,46,48,52).
What are the key properties of 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea?
1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea has a molecular weight of 747.84 g/mol, XLogP of 6.30, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3-fluorophenyl)-3-[(5-pyridin-4-yl-1H-pyrazol-3-yl)carbamoylamino]propoxy]methyl-methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 134535623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).