[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C37H46FN7O6 — CID 171798318

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2[C@@H]3CC[C@H]2CC(CNc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C37H46FN7O6/c1-23(2)31-18-40-45-32(16-33(41-34(31)45)50-29-10-7-13-42(19-29)36(47)49-22-25-8-5-4-6-9-25)39-17-26-14-27-11-12-28(15-26)44(27)37(48)51-30-20-43(21-30)35(46)24(3)38/h4-6,8-9,16,18,23,26-30,39H,3,7,10-15,17,19-22H2,1-2H3/t26?,27-,28+,29-/m1/s1
InChIKeyMTRWIVIIKQRZAK-MTYHGGNESA-N
MW703.82 g/mol
LogP5.52
Rot. Bonds10

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798318) has the molecular formula C37H46FN7O6 and a molecular weight of 703.82 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798318
Molecular FormulaC37H46FN7O6
Molecular Weight703.82 g/mol
Exact Mass703.35
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2[C@@H]3CC[C@H]2CC(CNc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C37H46FN7O6/c1-23(2)31-18-40-45-32(16-33(41-34(31)45)50-29-10-7-13-42(19-29)36(47)49-22-25-8-5-4-6-9-25)39-17-26-14-27-11-12-28(15-26)44(27)37(48)51-30-20-43(21-30)35(46)24(3)38/h4-6,8-9,16,18,23,26-30,39H,3,7,10-15,17,19-22H2,1-2H3/t26?,27-,28+,29-/m1/s1
InChIKeyMTRWIVIIKQRZAK-MTYHGGNESA-N
XLogP5.52
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798318) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2[C@@H]3CC[C@H]2CC(CNc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MTRWIVIIKQRZAK-MTYHGGNESA-N. The full InChI is InChI=1S/C37H46FN7O6/c1-23(2)31-18-40-45-32(16-33(41-34(31)45)50-29-10-7-13-42(19-29)36(47)49-22-25-8-5-4-6-9-25)39-17-26-14-27-11-12-28(15-26)44(27)37(48)51-30-20-43(21-30)35(46)24(3)38/h4-6,8-9,16,18,23,26-30,39H,3,7,10-15,17,19-22H2,1-2H3/t26?,27-,28+,29-/m1/s1.
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 703.82 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).