6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

C46H52ClF2N11O8 — CID 142501033

IUPAC6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
SMILESCn1ncc(C(=O)Nc2cc3c(cc2N2CCOC(c4ccc5ncnn5c4C(=O)Nc4cc5c(cc4N4CCOCC4)C(=O)N(C[C@@H](F)C(C)(C)O)C5)C2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)c1Cl
InChIInChI=1S/C46H52ClF2N11O8/c1-45(2,65)36(48)22-58-19-25-14-31(33(16-28(25)43(58)63)56-8-11-67-12-9-56)54-42(62)39-27(6-7-38-50-24-52-60(38)39)35-21-57(10-13-68-35)34-17-29-26(20-59(44(29)64)23-37(49)46(3,4)66)15-32(34)53-41(61)30-18-51-55(5)40(30)47/h6-7,14-18,24,35-37,65-66H,8-13,19-23H2,1-5H3,(H,53,61)(H,54,62)/t35?,36-,37-/m1/s1
InChIKeyZCALDZDMGZWWEN-DNWMJQEOSA-N
MW960.44 g/mol
LogP4.16
Rot. Bonds13

About 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide (PubChem CID 142501033) has the molecular formula C46H52ClF2N11O8 and a molecular weight of 960.44 g/mol. Its IUPAC name is 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide.

Molecular Properties

Compound Name6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
PubChem CID142501033
Molecular FormulaC46H52ClF2N11O8
Molecular Weight960.44 g/mol
Exact Mass959.37
IUPAC Name6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
SMILESCn1ncc(C(=O)Nc2cc3c(cc2N2CCOC(c4ccc5ncnn5c4C(=O)Nc4cc5c(cc4N4CCOCC4)C(=O)N(C[C@@H](F)C(C)(C)O)C5)C2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)c1Cl
InChIInChI=1S/C46H52ClF2N11O8/c1-45(2,65)36(48)22-58-19-25-14-31(33(16-28(25)43(58)63)56-8-11-67-12-9-56)54-42(62)39-27(6-7-38-50-24-52-60(38)39)35-21-57(10-13-68-35)34-17-29-26(20-59(44(29)64)23-37(49)46(3,4)66)15-32(34)53-41(61)30-18-51-55(5)40(30)47/h6-7,14-18,24,35-37,65-66H,8-13,19-23H2,1-5H3,(H,53,61)(H,54,62)/t35?,36-,37-/m1/s1
InChIKeyZCALDZDMGZWWEN-DNWMJQEOSA-N
XLogP4.16
TPSA212.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.44
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[5-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-5-oxo-pentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161488
7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 142501128
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]-2-[[(2S)-4-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]-1-(oxetan-3-yl)piperazin-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142501551
methyl 3-[[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 146483164
methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 146483165
N-[3-(difluoromethyl)-1-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-pent-4-ynoxymethyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598360
N-[3-(difluoromethyl)-1-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynoxymethyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598362
N-[3-(difluoromethyl)-1-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598562
ethyl 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 146599460
N-[2-[(2S,3S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-[4-[2-[(2R,3R)-2-fluoro-3-hydroxybutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156299457
N-[2-[(2R,3S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-[4-[2-[(2S,3R)-2-fluoro-3-hydroxybutyl]-3-oxo-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-isoindol-5-yl]morpholin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156299459
N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157258070

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?
The IUPAC name of 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide (CID 142501033) is 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide.
What is the SMILES notation for 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?
The canonical SMILES for 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide is Cn1ncc(C(=O)Nc2cc3c(cc2N2CCOC(c4ccc5ncnn5c4C(=O)Nc4cc5c(cc4N4CCOCC4)C(=O)N(C[C@@H](F)C(C)(C)O)C5)C2)C(=O)N(C[C@@H](F)C(C)(C)O)C3)c1Cl.
What is the InChIKey of 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?
The InChIKey is ZCALDZDMGZWWEN-DNWMJQEOSA-N. The full InChI is InChI=1S/C46H52ClF2N11O8/c1-45(2,65)36(48)22-58-19-25-14-31(33(16-28(25)43(58)63)56-8-11-67-12-9-56)54-42(62)39-27(6-7-38-50-24-52-60(38)39)35-21-57(10-13-68-35)34-17-29-26(20-59(44(29)64)23-37(49)46(3,4)66)15-32(34)53-41(61)30-18-51-55(5)40(30)47/h6-7,14-18,24,35-37,65-66H,8-13,19-23H2,1-5H3,(H,53,61)(H,54,62)/t35?,36-,37-/m1/s1.
What are the key properties of 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?
6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide has a molecular weight of 960.44 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide is sourced from PubChem (CID 142501033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).