[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate

C27H38FN7O4 — CID 171798285

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CCC(CNc3cc(O[C@@H]4CCCNC4)nc4c(C(C)C)cnn34)CC2)C1
InChIInChI=1S/C27H38FN7O4/c1-17(2)22-14-31-35-23(11-24(32-25(22)35)38-20-5-4-8-29-13-20)30-12-19-6-9-33(10-7-19)27(37)39-21-15-34(16-21)26(36)18(3)28/h11,14,17,19-21,29-30H,3-10,12-13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyZVDYGXMBQXSDBG-HXUWFJFHSA-N
MW543.64 g/mol
LogP2.94
Rot. Bonds8

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 171798285) has the molecular formula C27H38FN7O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID171798285
Molecular FormulaC27H38FN7O4
Molecular Weight543.64 g/mol
Exact Mass543.30
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CCC(CNc3cc(O[C@@H]4CCCNC4)nc4c(C(C)C)cnn34)CC2)C1
InChIInChI=1S/C27H38FN7O4/c1-17(2)22-14-31-35-23(11-24(32-25(22)35)38-20-5-4-8-29-13-20)30-12-19-6-9-33(10-7-19)27(37)39-21-15-34(16-21)26(36)18(3)28/h11,14,17,19-21,29-30H,3-10,12-13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyZVDYGXMBQXSDBG-HXUWFJFHSA-N
XLogP2.94
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate (CID 171798285) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CCC(CNc3cc(O[C@@H]4CCCNC4)nc4c(C(C)C)cnn34)CC2)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZVDYGXMBQXSDBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38FN7O4/c1-17(2)22-14-31-35-23(11-24(32-25(22)35)38-20-5-4-8-29-13-20)30-12-19-6-9-33(10-7-19)27(37)39-21-15-34(16-21)26(36)18(3)28/h11,14,17,19-21,29-30H,3-10,12-13,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171798285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).