N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide

C31H34F2N6O3 — CID 177222468

IUPACN-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)C5CC5)cn4)ccc3C23CC(F)(F)C3)cc1
InChIInChI=1S/C31H34F2N6O3/c1-37(2)29(42)22-5-3-20(4-6-22)17-38-13-14-39-25(11-12-26(39)30(38)18-31(32,33)19-30)28(41)35-15-23-9-10-24(16-34-23)36-27(40)21-7-8-21/h3-6,9-12,16,21H,7-8,13-15,17-19H2,1-2H3,(H,35,41)(H,36,40)
InChIKeyAPQWVMQUTBPBED-UHFFFAOYSA-N
MW576.65 g/mol
LogP4.00
Rot. Bonds8

About N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide

N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide (PubChem CID 177222468) has the molecular formula C31H34F2N6O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide.

Molecular Properties

Compound NameN-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
PubChem CID177222468
Molecular FormulaC31H34F2N6O3
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC NameN-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)C5CC5)cn4)ccc3C23CC(F)(F)C3)cc1
InChIInChI=1S/C31H34F2N6O3/c1-37(2)29(42)22-5-3-20(4-6-22)17-38-13-14-39-25(11-12-26(39)30(38)18-31(32,33)19-30)28(41)35-15-23-9-10-24(16-34-23)36-27(40)21-7-8-21/h3-6,9-12,16,21H,7-8,13-15,17-19H2,1-2H3,(H,35,41)(H,36,40)
InChIKeyAPQWVMQUTBPBED-UHFFFAOYSA-N
XLogP4.00
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222671
N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
CID 177222729
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222628
N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222312
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222212
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222169
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazole-4-carbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222193
N-[[4-[(3-cyanoazetidine-1-carbonyl)amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222536
N-[4-[[[2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carbonyl]amino]methyl]phenyl]-2-oxa-7-azaspiro[3.5]nonane-7-carboxamide
CID 177222654
N-[(1-acetylpiperidin-4-yl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222741
N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222533
N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222422

Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide?
The IUPAC name of N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide (CID 177222468) is N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide.
What is the SMILES notation for N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide?
The canonical SMILES for N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide is CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)C5CC5)cn4)ccc3C23CC(F)(F)C3)cc1.
What is the InChIKey of N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide?
The InChIKey is APQWVMQUTBPBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O3/c1-37(2)29(42)22-5-3-20(4-6-22)17-38-13-14-39-25(11-12-26(39)30(38)18-31(32,33)19-30)28(41)35-15-23-9-10-24(16-34-23)36-27(40)21-7-8-21/h3-6,9-12,16,21H,7-8,13-15,17-19H2,1-2H3,(H,35,41)(H,36,40).
What are the key properties of N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide?
N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).