2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C47H54F2N10O6 — CID 166733327

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(n2c3ccccc3c3c(CCCOCCOCCNCC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)ccnc32)C(=O)N1
InChIInChI=1S/C47H54F2N10O6/c48-43(49)42-35(54-45(61)36-28-65-47(55-36)32-16-17-51-39(24-32)53-26-30-7-8-30)27-58(57-42)33-11-9-29(10-12-33)25-50-19-21-64-23-22-63-20-3-4-31-15-18-52-44-41(31)34-5-1-2-6-37(34)59(44)38-13-14-40(60)56-46(38)62/h1-2,5-6,15-18,24,27-30,33,38,43,50H,3-4,7-14,19-23,25-26H2,(H,51,53)(H,54,61)(H,56,60,62)
InChIKeyBXUNTMXAJVJZMT-UHFFFAOYSA-N
MW893.01 g/mol
LogP7.41
Rot. Bonds21

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166733327) has the molecular formula C47H54F2N10O6 and a molecular weight of 893.01 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID166733327
Molecular FormulaC47H54F2N10O6
Molecular Weight893.01 g/mol
Exact Mass892.42
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(n2c3ccccc3c3c(CCCOCCOCCNCC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)ccnc32)C(=O)N1
InChIInChI=1S/C47H54F2N10O6/c48-43(49)42-35(54-45(61)36-28-65-47(55-36)32-16-17-51-39(24-32)53-26-30-7-8-30)27-58(57-42)33-11-9-29(10-12-33)25-50-19-21-64-23-22-63-20-3-4-31-15-18-52-44-41(31)34-5-1-2-6-37(34)59(44)38-13-14-40(60)56-46(38)62/h1-2,5-6,15-18,24,27-30,33,38,43,50H,3-4,7-14,19-23,25-26H2,(H,51,53)(H,54,61)(H,56,60,62)
InChIKeyBXUNTMXAJVJZMT-UHFFFAOYSA-N
XLogP7.41
TPSA192.35 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.01
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 166733327) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(n2c3ccccc3c3c(CCCOCCOCCNCC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)ccnc32)C(=O)N1.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is BXUNTMXAJVJZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N10O6/c48-43(49)42-35(54-45(61)36-28-65-47(55-36)32-16-17-51-39(24-32)53-26-30-7-8-30)27-58(57-42)33-11-9-29(10-12-33)25-50-19-21-64-23-22-63-20-3-4-31-15-18-52-44-41(31)34-5-1-2-6-37(34)59(44)38-13-14-40(60)56-46(38)62/h1-2,5-6,15-18,24,27-30,33,38,43,50H,3-4,7-14,19-23,25-26H2,(H,51,53)(H,54,61)(H,56,60,62).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 893.01 g/mol, XLogP of 7.41, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).