[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 171798355) has the molecular formula C27H38FN7O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name	[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID	171798355
Molecular Formula	C27H38FN7O4
Molecular Weight	543.64 g/mol
Exact Mass	543.30
IUPAC Name	[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate
SMILES	C=C(F)C(=O)N1CCC(OC(=O)N2CCCC(N(c3ccnc4cc(O[C@@H]5CCCNC5)nn34)C(C)C)C2)C1
InChI	InChI=1S/C27H38FN7O4/c1-18(2)34(25-8-11-30-23-14-24(31-35(23)25)38-21-7-4-10-29-15-21)20-6-5-12-33(16-20)27(37)39-22-9-13-32(17-22)26(36)19(3)28/h8,11,14,18,20-22,29H,3-7,9-10,12-13,15-17H2,1-2H3/t20?,21-,22?/m1/s1
InChIKey	SCWMTSWTNHIYLF-ATKRNPRHSA-N
XLogP	2.76
TPSA	104.54 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	2.76
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-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate (CID 171798355) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2CCCC(N(c3ccnc4cc(O[C@@H]5CCCNC5)nn34)C(C)C)C2)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is SCWMTSWTNHIYLF-ATKRNPRHSA-N. The full InChI is InChI=1S/C27H38FN7O4/c1-18(2)34(25-8-11-30-23-14-24(31-35(23)25)38-21-7-4-10-29-15-21)20-6-5-12-33(16-20)27(37)39-22-9-13-32(17-22)26(36)19(3)28/h8,11,14,18,20-22,29H,3-7,9-10,12-13,15-17H2,1-2H3/t20?,21-,22?/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate?

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 171798355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).