[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H35FN6O3 — CID 171798391

IUPAC[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(Nc2cc(C4CC4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C27H35FN6O3/c1-15(2)22-13-29-34-24(12-23(17-4-5-17)31-25(22)34)30-18-10-19-6-7-20(11-18)33(19)27(36)37-21-8-9-32(14-21)26(35)16(3)28/h12-13,15,17-21,30H,3-11,14H2,1-2H3
InChIKeyHQUJMOJQIGUHJZ-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.36
Rot. Bonds6

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798391) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798391
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(Nc2cc(C4CC4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C27H35FN6O3/c1-15(2)22-13-29-34-24(12-23(17-4-5-17)31-25(22)34)30-18-10-19-6-7-20(11-18)33(19)27(36)37-21-8-9-32(14-21)26(35)16(3)28/h12-13,15,17-21,30H,3-11,14H2,1-2H3
InChIKeyHQUJMOJQIGUHJZ-UHFFFAOYSA-N
XLogP4.36
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798391) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(Nc2cc(C4CC4)nc4c(C(C)C)cnn24)C3)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HQUJMOJQIGUHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-15(2)22-13-29-34-24(12-23(17-4-5-17)31-25(22)34)30-18-10-19-6-7-20(11-18)33(19)27(36)37-21-8-9-32(14-21)26(35)16(3)28/h12-13,15,17-21,30H,3-11,14H2,1-2H3.
What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).