2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C30H32F2N6O3 — CID 170925850

IUPAC2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/COC(F)F)C3)C2)nc2c1COC(C)(C)C2
InChIInChI=1S/C30H32F2N6O3/c1-18-6-7-22-20(13-34-36-22)25(18)26-19(12-33)27(35-23-11-29(2,3)41-14-21(23)26)37-9-8-30(15-37)16-38(17-30)24(39)5-4-10-40-28(31)32/h4-7,13,28H,8-11,14-17H2,1-3H3,(H,34,36)/b5-4+
InChIKeyBZDXVCSNIDKKBO-SNAWJCMRSA-N
MW562.62 g/mol
LogP4.49
Rot. Bonds6

About 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 170925850) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID170925850
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Name2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/COC(F)F)C3)C2)nc2c1COC(C)(C)C2
InChIInChI=1S/C30H32F2N6O3/c1-18-6-7-22-20(13-34-36-22)25(18)26-19(12-33)27(35-23-11-29(2,3)41-14-21(23)26)37-9-8-30(15-37)16-38(17-30)24(39)5-4-10-40-28(31)32/h4-7,13,28H,8-11,14-17H2,1-3H3,(H,34,36)/b5-4+
InChIKeyBZDXVCSNIDKKBO-SNAWJCMRSA-N
XLogP4.49
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile with MolForge

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Related Compounds

US20240059703, Example 2-5
CID 167037010
US20240059703, Example 2-31
CID 167037020
US20240059703, Example 13-47
CID 167037055
US20240059703, Example 13-45
CID 167037093
US20240059703, Example 13-99
CID 167037101
US20240059703, Example 14-85
CID 167037140
US20240059703, Example 1-4
CID 167037142
US20240059703, Example 14-2
CID 167037209
US20240059703, Example 14-54
CID 167037293
US20240059703, Example 14-101
CID 167037302
US20240059703, Example 2-105
CID 167037410
US20240059703, Example 14-20
CID 167037437

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 170925850) is 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is Cc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/COC(F)F)C3)C2)nc2c1COC(C)(C)C2.
What is the InChIKey of 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is BZDXVCSNIDKKBO-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-18-6-7-22-20(13-34-36-22)25(18)26-19(12-33)27(35-23-11-29(2,3)41-14-21(23)26)37-9-8-30(15-37)16-38(17-30)24(39)5-4-10-40-28(31)32/h4-7,13,28H,8-11,14-17H2,1-3H3,(H,34,36)/b5-4+.
What are the key properties of 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 562.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4-(difluoromethoxy)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 170925850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).