N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C49H54F2N12O5 — CID 157412617

IUPACN-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(n2c3ccc(CCCN4CC5(CCN(C(=O)C6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)cc3c3cccnc32)C(=O)N1
InChIInChI=1S/C49H54F2N12O5/c50-43(51)42-37(54-46(65)36-23-53-61-18-13-40(55-45(36)61)60-24-33-22-32(60)26-68-33)25-62(57-42)31-8-6-30(7-9-31)48(67)59-19-14-49(15-20-59)27-58(28-49)17-2-3-29-5-10-38-35(21-29)34-4-1-16-52-44(34)63(38)39-11-12-41(64)56-47(39)66/h1,4-5,10,13,16,18,21,23,25,30-33,39,43H,2-3,6-9,11-12,14-15,17,19-20,22,24,26-28H2,(H,54,65)(H,56,64,66)/t30?,31?,32-,33-,39?/m1/s1
InChIKeyBOLRBRIWPOMZAW-QLSCKPJLSA-N
MW929.05 g/mol
LogP5.86
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157412617) has the molecular formula C49H54F2N12O5 and a molecular weight of 929.05 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID157412617
Molecular FormulaC49H54F2N12O5
Molecular Weight929.05 g/mol
Exact Mass928.43
IUPAC NameN-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(n2c3ccc(CCCN4CC5(CCN(C(=O)C6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)cc3c3cccnc32)C(=O)N1
InChIInChI=1S/C49H54F2N12O5/c50-43(51)42-37(54-46(65)36-23-53-61-18-13-40(55-45(36)61)60-24-33-22-32(60)26-68-33)25-62(57-42)31-8-6-30(7-9-31)48(67)59-19-14-49(15-20-59)27-58(28-49)17-2-3-29-5-10-38-35(21-29)34-4-1-16-52-44(34)63(38)39-11-12-41(64)56-47(39)66/h1,4-5,10,13,16,18,21,23,25,30-33,39,43H,2-3,6-9,11-12,14-15,17,19-20,22,24,26-28H2,(H,54,65)(H,56,64,66)/t30?,31?,32-,33-,39?/m1/s1
InChIKeyBOLRBRIWPOMZAW-QLSCKPJLSA-N
XLogP5.86
TPSA177.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.05
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157412617) is N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(n2c3ccc(CCCN4CC5(CCN(C(=O)C6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)cc3c3cccnc32)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BOLRBRIWPOMZAW-QLSCKPJLSA-N. The full InChI is InChI=1S/C49H54F2N12O5/c50-43(51)42-37(54-46(65)36-23-53-61-18-13-40(55-45(36)61)60-24-33-22-32(60)26-68-33)25-62(57-42)31-8-6-30(7-9-31)48(67)59-19-14-49(15-20-59)27-58(28-49)17-2-3-29-5-10-38-35(21-29)34-4-1-16-52-44(34)63(38)39-11-12-41(64)56-47(39)66/h1,4-5,10,13,16,18,21,23,25,30-33,39,43H,2-3,6-9,11-12,14-15,17,19-20,22,24,26-28H2,(H,54,65)(H,56,64,66)/t30?,31?,32-,33-,39?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 929.05 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157412617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).