(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C36H42F2N8O3 — CID 166113721

IUPAC(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4ccc(C5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)CC5)nc4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C36H42F2N8O3/c1-35-17-28-26(16-29(35)36(35,37)38)32(44-43-28)34(49)41-24-3-5-27(39-19-24)22-10-12-45(13-11-22)20-21-8-14-46(15-9-21)30-6-2-23(18-40-30)25-4-7-31(47)42-33(25)48/h2-3,5-6,18-19,21-22,25,29H,4,7-17,20H2,1H3,(H,41,49)(H,43,44)(H,42,47,48)/t25?,29-,35+/m0/s1
InChIKeyDRAXKXHSVXBCSC-COJOPHMTSA-N
MW672.78 g/mol
LogP4.44
Rot. Bonds7

About (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 166113721) has the molecular formula C36H42F2N8O3 and a molecular weight of 672.78 g/mol. Its IUPAC name is (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
PubChem CID166113721
Molecular FormulaC36H42F2N8O3
Molecular Weight672.78 g/mol
Exact Mass672.33
IUPAC Name(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4ccc(C5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)CC5)nc4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C36H42F2N8O3/c1-35-17-28-26(16-29(35)36(35,37)38)32(44-43-28)34(49)41-24-3-5-27(39-19-24)22-10-12-45(13-11-22)20-21-8-14-46(15-9-21)30-6-2-23(18-40-30)25-4-7-31(47)42-33(25)48/h2-3,5-6,18-19,21-22,25,29H,4,7-17,20H2,1H3,(H,41,49)(H,43,44)(H,42,47,48)/t25?,29-,35+/m0/s1
InChIKeyDRAXKXHSVXBCSC-COJOPHMTSA-N
XLogP4.44
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.78
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide with MolForge

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Related Compounds

(4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166112579
(4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819394
3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112652
(4aS,5aR)-N-[1-[(S)-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166112407
(4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819479
N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide
CID 166113165
(4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819440
3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112412
tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 171774165
3-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112962
(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 171063393
3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166113422

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The IUPAC name of (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 166113721) is (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.
What is the SMILES notation for (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The canonical SMILES for (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is C[C@@]12Cc3[nH]nc(C(=O)Nc4ccc(C5CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)CC5)nc4)c3C[C@@H]1C2(F)F.
What is the InChIKey of (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The InChIKey is DRAXKXHSVXBCSC-COJOPHMTSA-N. The full InChI is InChI=1S/C36H42F2N8O3/c1-35-17-28-26(16-29(35)36(35,37)38)32(44-43-28)34(49)41-24-3-5-27(39-19-24)22-10-12-45(13-11-22)20-21-8-14-46(15-9-21)30-6-2-23(18-40-30)25-4-7-31(47)42-33(25)48/h2-3,5-6,18-19,21-22,25,29H,4,7-17,20H2,1H3,(H,41,49)(H,43,44)(H,42,47,48)/t25?,29-,35+/m0/s1.
What are the key properties of (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 672.78 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 166113721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).