1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea

C36H47ClFN5O9S — CID 139424201

IUPAC1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
SMILESCN(CCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1cc(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C36H47ClFN5O9S/c1-43(15-5-4-13-40-35(49)41-20-29(45)33(47)34(48)30(46)21-44)53(50,51)32-16-22(27(37)17-28(32)38)18-42-36(11-12-36)26-19-39-14-10-24(26)25-6-2-3-7-31(25)52-23-8-9-23/h2-3,6-7,10,14,16-17,19,23,29-30,33-34,42,44-48H,4-5,8-9,11-13,15,18,20-21H2,1H3,(H2,40,41,49)
InChIKeyQCIZECIEKDMHRS-UHFFFAOYSA-N
MW780.32 g/mol
LogP2.00
Rot. Bonds20

About 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea

1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea (PubChem CID 139424201) has the molecular formula C36H47ClFN5O9S and a molecular weight of 780.32 g/mol. Its IUPAC name is 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea.

Molecular Properties

Compound Name1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
PubChem CID139424201
Molecular FormulaC36H47ClFN5O9S
Molecular Weight780.32 g/mol
Exact Mass779.28
IUPAC Name1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
SMILESCN(CCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1cc(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C36H47ClFN5O9S/c1-43(15-5-4-13-40-35(49)41-20-29(45)33(47)34(48)30(46)21-44)53(50,51)32-16-22(27(37)17-28(32)38)18-42-36(11-12-36)26-19-39-14-10-24(26)25-6-2-3-7-31(25)52-23-8-9-23/h2-3,6-7,10,14,16-17,19,23,29-30,33-34,42,44-48H,4-5,8-9,11-13,15,18,20-21H2,1H3,(H2,40,41,49)
InChIKeyQCIZECIEKDMHRS-UHFFFAOYSA-N
XLogP2.00
TPSA213.81 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.32
LogP ≤ 52.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?
The IUPAC name of 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea (CID 139424201) is 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea.
What is the SMILES notation for 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?
The canonical SMILES for 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea is CN(CCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1cc(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.
What is the InChIKey of 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?
The InChIKey is QCIZECIEKDMHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClFN5O9S/c1-43(15-5-4-13-40-35(49)41-20-29(45)33(47)34(48)30(46)21-44)53(50,51)32-16-22(27(37)17-28(32)38)18-42-36(11-12-36)26-19-39-14-10-24(26)25-6-2-3-7-31(25)52-23-8-9-23/h2-3,6-7,10,14,16-17,19,23,29-30,33-34,42,44-48H,4-5,8-9,11-13,15,18,20-21H2,1H3,(H2,40,41,49).
What are the key properties of 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?
1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea has a molecular weight of 780.32 g/mol, XLogP of 2.00, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea is sourced from PubChem (CID 139424201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).