[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H40FN7O4 — CID 171798725

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-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(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C29H40FN7O4/c1-17(2)24-14-32-37-26(12-25(34-27(24)37)33-20-6-8-40-9-7-20)31-13-19-10-21-4-5-22(11-19)36(21)29(39)41-23-15-35(16-23)28(38)18(3)30/h12,14,17,19-23,31H,3-11,13,15-16H2,1-2H3,(H,33,34)/t19?,21-,22+
InChIKeySIVSVDBRCOTCMF-XDNSSPFJSA-N
MW569.68 g/mol
LogP3.93
Rot. Bonds8

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-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-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798725) has the molecular formula C29H40FN7O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-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-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798725
Molecular FormulaC29H40FN7O4
Molecular Weight569.68 g/mol
Exact Mass569.31
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-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(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C29H40FN7O4/c1-17(2)24-14-32-37-26(12-25(34-27(24)37)33-20-6-8-40-9-7-20)31-13-19-10-21-4-5-22(11-19)36(21)29(39)41-23-15-35(16-23)28(38)18(3)30/h12,14,17,19-23,31H,3-11,13,15-16H2,1-2H3,(H,33,34)/t19?,21-,22+
InChIKeySIVSVDBRCOTCMF-XDNSSPFJSA-N
XLogP3.93
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798725) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SIVSVDBRCOTCMF-XDNSSPFJSA-N. The full InChI is InChI=1S/C29H40FN7O4/c1-17(2)24-14-32-37-26(12-25(34-27(24)37)33-20-6-8-40-9-7-20)31-13-19-10-21-4-5-22(11-19)36(21)29(39)41-23-15-35(16-23)28(38)18(3)30/h12,14,17,19-23,31H,3-11,13,15-16H2,1-2H3,(H,33,34)/t19?,21-,22+.
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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 569.68 g/mol, XLogP of 3.93, 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] (1R,5S)-3-[[[5-(oxan-4-ylamino)-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 171798725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).