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

C47H54F2N10O5 — CID 166733296

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C47H54F2N10O5/c1-57(20-4-22-63-21-3-5-29-11-14-38-35(23-29)34-6-2-18-51-44(34)59(38)39-15-16-41(60)55-46(39)62)26-31-9-12-33(13-10-31)58-27-36(42(56-58)43(48)49)53-45(61)37-28-64-47(54-37)32-17-19-50-40(24-32)52-25-30-7-8-30/h2,6,11,14,17-19,23-24,27-28,30-31,33,39,43H,3-5,7-10,12-13,15-16,20-22,25-26H2,1H3,(H,50,52)(H,53,61)(H,55,60,62)
InChIKeyWCAUOXXGRBRELR-UHFFFAOYSA-N
MW877.01 g/mol
LogP8.13
Rot. Bonds19

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

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166733296) has the molecular formula C47H54F2N10O5 and a molecular weight of 877.01 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID166733296
Molecular FormulaC47H54F2N10O5
Molecular Weight877.01 g/mol
Exact Mass876.42
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C47H54F2N10O5/c1-57(20-4-22-63-21-3-5-29-11-14-38-35(23-29)34-6-2-18-51-44(34)59(38)39-15-16-41(60)55-46(39)62)26-31-9-12-33(13-10-31)58-27-36(42(56-58)43(48)49)53-45(61)37-28-64-47(54-37)32-17-19-50-40(24-32)52-25-30-7-8-30/h2,6,11,14,17-19,23-24,27-28,30-31,33,39,43H,3-5,7-10,12-13,15-16,20-22,25-26H2,1H3,(H,50,52)(H,53,61)(H,55,60,62)
InChIKeyWCAUOXXGRBRELR-UHFFFAOYSA-N
XLogP8.13
TPSA174.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.01
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]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-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 166733296) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]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-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is WCAUOXXGRBRELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N10O5/c1-57(20-4-22-63-21-3-5-29-11-14-38-35(23-29)34-6-2-18-51-44(34)59(38)39-15-16-41(60)55-46(39)62)26-31-9-12-33(13-10-31)58-27-36(42(56-58)43(48)49)53-45(61)37-28-64-47(54-37)32-17-19-50-40(24-32)52-25-30-7-8-30/h2,6,11,14,17-19,23-24,27-28,30-31,33,39,43H,3-5,7-10,12-13,15-16,20-22,25-26H2,1H3,(H,50,52)(H,53,61)(H,55,60,62).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 877.01 g/mol, XLogP of 8.13, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).