[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

About [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 171798319) has the molecular formula C26H37F2N7O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name	[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
PubChem CID	171798319
Molecular Formula	C26H37F2N7O4
Molecular Weight	549.62 g/mol
Exact Mass	549.29
IUPAC Name	[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILES	CC(C)c1cnn2c(NC3CCN(C(=O)OC4CCN(C(=O)/C=C/CN(C)C)C4)CC3)cc(OC(F)F)nc12
InChI	InChI=1S/C26H37F2N7O4/c1-17(2)20-15-29-35-21(14-22(31-24(20)35)39-25(27)28)30-18-7-11-33(12-8-18)26(37)38-19-9-13-34(16-19)23(36)6-5-10-32(3)4/h5-6,14-15,17-19,25,30H,7-13,16H2,1-4H3/b6-5+
InChIKey	DCHJOPINAAELSW-AATRIKPKSA-N
XLogP	3.19
TPSA	104.54 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 171798319) is [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(NC3CCN(C(=O)OC4CCN(C(=O)/C=C/CN(C)C)C4)CC3)cc(OC(F)F)nc12.

What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The InChIKey is DCHJOPINAAELSW-AATRIKPKSA-N. The full InChI is InChI=1S/C26H37F2N7O4/c1-17(2)20-15-29-35-21(14-22(31-24(20)35)39-25(27)28)30-18-7-11-33(12-8-18)26(37)38-19-9-13-34(16-19)23(36)6-5-10-32(3)4/h5-6,14-15,17-19,25,30H,7-13,16H2,1-4H3/b6-5+.

What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).