2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one

C22H29F2N7O — CID 123671662

IUPAC2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one
SMILES[H]/N=C(\C)CC(=NC(F)F)C(=O)N1CCCCC1c1cc2nc(N3CCCC3)c(C)cn2n1
InChIInChI=1S/C22H29F2N7O/c1-14-13-31-19(27-20(14)29-8-5-6-9-29)12-16(28-31)18-7-3-4-10-30(18)21(32)17(11-15(2)25)26-22(23)24/h12-13,18,22,25H,3-11H2,1-2H3/b25-15+,26-17?
InChIKeyBTLIWSDAOOUQSQ-RCIJPJMKSA-N
MW445.52 g/mol
LogP3.78
Rot. Bonds6

About 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one

2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one (PubChem CID 123671662) has the molecular formula C22H29F2N7O and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one
PubChem CID123671662
Molecular FormulaC22H29F2N7O
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one
SMILES[H]/N=C(\C)CC(=NC(F)F)C(=O)N1CCCCC1c1cc2nc(N3CCCC3)c(C)cn2n1
InChIInChI=1S/C22H29F2N7O/c1-14-13-31-19(27-20(14)29-8-5-6-9-29)12-16(28-31)18-7-3-4-10-30(18)21(32)17(11-15(2)25)26-22(23)24/h12-13,18,22,25H,3-11H2,1-2H3/b25-15+,26-17?
InChIKeyBTLIWSDAOOUQSQ-RCIJPJMKSA-N
XLogP3.78
TPSA89.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1256693
5-Cyclopropyl-7-(difluoromethyl)-3-[(4-methyl-1-piperazinyl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 2980648
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 164575843
1-(4-Cyclopropylpiperazin-1-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 56820696
1-[4-[6-[(Dimethylamino)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 95815227
2-(3,5-Dimethylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
CID 110132760
2-(4-Methylpyrazol-1-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
CID 110132827
N-methyl-7-(1-methylpyrrolidin-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110268108
N-methyl-7-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118740117
N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 72909353
US20240043427, Example 216
CID 171368461
US20240043427, Example 217
CID 171368462

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one (CID 123671662) is 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one is [H]/N=C(\C)CC(=NC(F)F)C(=O)N1CCCCC1c1cc2nc(N3CCCC3)c(C)cn2n1.
What is the InChIKey of 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one?
The InChIKey is BTLIWSDAOOUQSQ-RCIJPJMKSA-N. The full InChI is InChI=1S/C22H29F2N7O/c1-14-13-31-19(27-20(14)29-8-5-6-9-29)12-16(28-31)18-7-3-4-10-30(18)21(32)17(11-15(2)25)26-22(23)24/h12-13,18,22,25H,3-11H2,1-2H3/b25-15+,26-17?.
What are the key properties of 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one?
2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one has a molecular weight of 445.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 123671662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).