N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C32H34F2N6O6 — CID 162695815

IUPACN-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccn3)CC4(F)F)cc12
InChIInChI=1S/C32H34F2N6O6/c1-46-25-9-4-8-21-20(25)13-23(38-21)30(45)40-17-31(16-32(31,33)34)14-24(40)28(43)39-22(12-18-6-5-11-36-27(18)42)26(41)29(44)37-15-19-7-2-3-10-35-19/h2-4,7-10,13,18,22,24,38H,5-6,11-12,14-17H2,1H3,(H,36,42)(H,37,44)(H,39,43)
InChIKeyAVAGQVCVAUERLO-UHFFFAOYSA-N
MW636.66 g/mol
LogP2.10
Rot. Bonds10

About N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695815) has the molecular formula C32H34F2N6O6 and a molecular weight of 636.66 g/mol. Its IUPAC name is N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695815
Molecular FormulaC32H34F2N6O6
Molecular Weight636.66 g/mol
Exact Mass636.25
IUPAC NameN-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccn3)CC4(F)F)cc12
InChIInChI=1S/C32H34F2N6O6/c1-46-25-9-4-8-21-20(25)13-23(38-21)30(45)40-17-31(16-32(31,33)34)14-24(40)28(43)39-22(12-18-6-5-11-36-27(18)42)26(41)29(44)37-15-19-7-2-3-10-35-19/h2-4,7-10,13,18,22,24,38H,5-6,11-12,14-17H2,1H3,(H,36,42)(H,37,44)(H,39,43)
InChIKeyAVAGQVCVAUERLO-UHFFFAOYSA-N
XLogP2.10
TPSA162.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.66
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695815) is N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccn3)CC4(F)F)cc12.
What is the InChIKey of N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is AVAGQVCVAUERLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O6/c1-46-25-9-4-8-21-20(25)13-23(38-21)30(45)40-17-31(16-32(31,33)34)14-24(40)28(43)39-22(12-18-6-5-11-36-27(18)42)26(41)29(44)37-15-19-7-2-3-10-35-19/h2-4,7-10,13,18,22,24,38H,5-6,11-12,14-17H2,1H3,(H,36,42)(H,37,44)(H,39,43).
What are the key properties of N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 636.66 g/mol, XLogP of 2.10, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).