2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C47H54F2N10O6 — CID 158854016

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(n2c3cc(CCCOCCOCCNCC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)ccc3c3cccnc32)C(=O)N1
InChIInChI=1S/C47H54F2N10O6/c48-43(49)42-36(54-45(61)37-28-65-47(55-37)32-15-17-51-40(24-32)53-26-31-5-6-31)27-58(57-42)33-10-7-30(8-11-33)25-50-18-20-64-22-21-63-19-2-3-29-9-12-34-35-4-1-16-52-44(35)59(39(34)23-29)38-13-14-41(60)56-46(38)62/h1,4,9,12,15-17,23-24,27-28,30-31,33,38,43,50H,2-3,5-8,10-11,13-14,18-22,25-26H2,(H,51,53)(H,54,61)(H,56,60,62)
InChIKeyIZUSOLSVQNPJIE-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-7-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-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 158854016) 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-7-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-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID158854016
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-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(n2c3cc(CCCOCCOCCNCC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)ccc3c3cccnc32)C(=O)N1
InChIInChI=1S/C47H54F2N10O6/c48-43(49)42-36(54-45(61)37-28-65-47(55-37)32-15-17-51-40(24-32)53-26-31-5-6-31)27-58(57-42)33-10-7-30(8-11-33)25-50-18-20-64-22-21-63-19-2-3-29-9-12-34-35-4-1-16-52-44(35)59(39(34)23-29)38-13-14-41(60)56-46(38)62/h1,4,9,12,15-17,23-24,27-28,30-31,33,38,43,50H,2-3,5-8,10-11,13-14,18-22,25-26H2,(H,51,53)(H,54,61)(H,56,60,62)
InChIKeyIZUSOLSVQNPJIE-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-7-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-7-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-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 158854016) 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-7-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-7-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-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(n2c3cc(CCCOCCOCCNCC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)ccc3c3cccnc32)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-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is IZUSOLSVQNPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N10O6/c48-43(49)42-36(54-45(61)37-28-65-47(55-37)32-15-17-51-40(24-32)53-26-31-5-6-31)27-58(57-42)33-10-7-30(8-11-33)25-50-18-20-64-22-21-63-19-2-3-29-9-12-34-35-4-1-16-52-44(35)59(39(34)23-29)38-13-14-41(60)56-46(38)62/h1,4,9,12,15-17,23-24,27-28,30-31,33,38,43,50H,2-3,5-8,10-11,13-14,18-22,25-26H2,(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-7-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-7-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-7-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 158854016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).