1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea

C40H54FN9O4S — CID 146319772

IUPAC1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2cc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C40H54FN9O4S/c1-49-34(18-25-8-9-25)31(22-46-49)30-20-35(44-23-32(30)41)47-28-12-10-27(11-13-28)42-16-6-4-2-3-5-7-17-43-40(54)45-21-29-19-26-24-50(39(53)37(26)55-29)33-14-15-36(51)48-38(33)52/h19-20,22-23,25,27-28,33,42H,2-18,21,24H2,1H3,(H,44,47)(H2,43,45,54)(H,48,51,52)
InChIKeyDZJXFBYFIJVKGD-UHFFFAOYSA-N
MW776.00 g/mol
LogP5.55
Rot. Bonds18

About 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea

1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (PubChem CID 146319772) has the molecular formula C40H54FN9O4S and a molecular weight of 776.00 g/mol. Its IUPAC name is 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
PubChem CID146319772
Molecular FormulaC40H54FN9O4S
Molecular Weight776.00 g/mol
Exact Mass775.40
IUPAC Name1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2cc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C40H54FN9O4S/c1-49-34(18-25-8-9-25)31(22-46-49)30-20-35(44-23-32(30)41)47-28-12-10-27(11-13-28)42-16-6-4-2-3-5-7-17-43-40(54)45-21-29-19-26-24-50(39(53)37(26)55-29)33-14-15-36(51)48-38(33)52/h19-20,22-23,25,27-28,33,42H,2-18,21,24H2,1H3,(H,44,47)(H2,43,45,54)(H,48,51,52)
InChIKeyDZJXFBYFIJVKGD-UHFFFAOYSA-N
XLogP5.55
TPSA162.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (CID 146319772) is 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is Cn1ncc(-c2cc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The InChIKey is DZJXFBYFIJVKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54FN9O4S/c1-49-34(18-25-8-9-25)31(22-46-49)30-20-35(44-23-32(30)41)47-28-12-10-27(11-13-28)42-16-6-4-2-3-5-7-17-43-40(54)45-21-29-19-26-24-50(39(53)37(26)55-29)33-14-15-36(51)48-38(33)52/h19-20,22-23,25,27-28,33,42H,2-18,21,24H2,1H3,(H,44,47)(H2,43,45,54)(H,48,51,52).
What are the key properties of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea has a molecular weight of 776.00 g/mol, XLogP of 5.55, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 146319772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).