benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C31H30FN7O5 — CID 142589579

IUPACbenzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC[C@H](C#Cc1ncc(F)cc1N1CCC(=O)N1c1ccn2ncc(C(=O)OCc3ccccc3)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H30FN7O5/c1-20(35-30(42)44-31(2,3)4)10-11-24-25(16-22(32)17-33-24)38-15-13-27(40)39(38)26-12-14-37-28(36-26)23(18-34-37)29(41)43-19-21-8-6-5-7-9-21/h5-9,12,14,16-18,20H,13,15,19H2,1-4H3,(H,35,42)/t20-/m1/s1
InChIKeyWGNVPRHGCDDIIC-HXUWFJFHSA-N
MW599.62 g/mol
LogP4.04
Rot. Bonds6

About benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589579) has the molecular formula C31H30FN7O5 and a molecular weight of 599.62 g/mol. Its IUPAC name is benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589579
Molecular FormulaC31H30FN7O5
Molecular Weight599.62 g/mol
Exact Mass599.23
IUPAC Namebenzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC[C@H](C#Cc1ncc(F)cc1N1CCC(=O)N1c1ccn2ncc(C(=O)OCc3ccccc3)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H30FN7O5/c1-20(35-30(42)44-31(2,3)4)10-11-24-25(16-22(32)17-33-24)38-15-13-27(40)39(38)26-12-14-37-28(36-26)23(18-34-37)29(41)43-19-21-8-6-5-7-9-21/h5-9,12,14,16-18,20H,13,15,19H2,1-4H3,(H,35,42)/t20-/m1/s1
InChIKeyWGNVPRHGCDDIIC-HXUWFJFHSA-N
XLogP4.04
TPSA131.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589579) is benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is C[C@H](C#Cc1ncc(F)cc1N1CCC(=O)N1c1ccn2ncc(C(=O)OCc3ccccc3)c2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is WGNVPRHGCDDIIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30FN7O5/c1-20(35-30(42)44-31(2,3)4)10-11-24-25(16-22(32)17-33-24)38-15-13-27(40)39(38)26-12-14-37-28(36-26)23(18-34-37)29(41)43-19-21-8-6-5-7-9-21/h5-9,12,14,16-18,20H,13,15,19H2,1-4H3,(H,35,42)/t20-/m1/s1.
What are the key properties of benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 599.62 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]-5-oxopyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).