N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide

C38H45F2N9O4 — CID 177222297

IUPACN-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CNC(=O)c3ncc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43COC3)cc2)cnn1C1CCN(CC(F)F)CC1
InChIInChI=1S/C38H45F2N9O4/c1-25-31(19-43-49(25)30-12-14-46(15-13-30)22-33(39)40)35(50)44-29-10-6-26(7-11-29)18-42-36(51)34-41-20-32-38(23-53-24-38)47(16-17-48(32)34)21-27-4-8-28(9-5-27)37(52)45(2)3/h4-11,19-20,30,33H,12-18,21-24H2,1-3H3,(H,42,51)(H,44,50)
InChIKeyUXVXSTIALGXKNE-UHFFFAOYSA-N
MW729.83 g/mol
LogP3.92
Rot. Bonds11

About N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide

N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide (PubChem CID 177222297) has the molecular formula C38H45F2N9O4 and a molecular weight of 729.83 g/mol. Its IUPAC name is N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
PubChem CID177222297
Molecular FormulaC38H45F2N9O4
Molecular Weight729.83 g/mol
Exact Mass729.36
IUPAC NameN-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CNC(=O)c3ncc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43COC3)cc2)cnn1C1CCN(CC(F)F)CC1
InChIInChI=1S/C38H45F2N9O4/c1-25-31(19-43-49(25)30-12-14-46(15-13-30)22-33(39)40)35(50)44-29-10-6-26(7-11-29)18-42-36(51)34-41-20-32-38(23-53-24-38)47(16-17-48(32)34)21-27-4-8-28(9-5-27)37(52)45(2)3/h4-11,19-20,30,33H,12-18,21-24H2,1-3H3,(H,42,51)(H,44,50)
InChIKeyUXVXSTIALGXKNE-UHFFFAOYSA-N
XLogP3.92
TPSA129.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.83
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?
The IUPAC name of N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide (CID 177222297) is N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide.
What is the SMILES notation for N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?
The canonical SMILES for N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide is Cc1c(C(=O)Nc2ccc(CNC(=O)c3ncc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43COC3)cc2)cnn1C1CCN(CC(F)F)CC1.
What is the InChIKey of N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?
The InChIKey is UXVXSTIALGXKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2N9O4/c1-25-31(19-43-49(25)30-12-14-46(15-13-30)22-33(39)40)35(50)44-29-10-6-26(7-11-29)18-42-36(51)34-41-20-32-38(23-53-24-38)47(16-17-48(32)34)21-27-4-8-28(9-5-27)37(52)45(2)3/h4-11,19-20,30,33H,12-18,21-24H2,1-3H3,(H,42,51)(H,44,50).
What are the key properties of N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?
N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide has a molecular weight of 729.83 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide is sourced from PubChem (CID 177222297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).