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

C27H35FN6O3 — CID 171798307

IUPAC[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2CC3CCC(C2)C3Nc2cc(C3CC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C27H35FN6O3/c1-15(2)21-11-29-34-23(10-22(17-4-5-17)30-25(21)34)31-24-18-6-7-19(24)13-33(12-18)27(36)37-20-8-9-32(14-20)26(35)16(3)28/h10-11,15,17-20,24,31H,3-9,12-14H2,1-2H3
InChIKeyDYRKJYLWPDEHQX-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.07
Rot. Bonds6

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

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171798307) 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] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171798307
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2CC3CCC(C2)C3Nc2cc(C3CC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C27H35FN6O3/c1-15(2)21-11-29-34-23(10-22(17-4-5-17)30-25(21)34)31-24-18-6-7-19(24)13-33(12-18)27(36)37-20-8-9-32(14-20)26(35)16(3)28/h10-11,15,17-20,24,31H,3-9,12-14H2,1-2H3
InChIKeyDYRKJYLWPDEHQX-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 171798307) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2CC3CCC(C2)C3Nc2cc(C3CC3)nc3c(C(C)C)cnn23)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is DYRKJYLWPDEHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-15(2)21-11-29-34-23(10-22(17-4-5-17)30-25(21)34)31-24-18-6-7-19(24)13-33(12-18)27(36)37-20-8-9-32(14-20)26(35)16(3)28/h10-11,15,17-20,24,31H,3-9,12-14H2,1-2H3.
What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 4.07, 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] 8-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171798307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).