ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C27H35F2N7O4 — CID 142533267

IUPACethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H35F2N7O4/c1-6-39-25(37)22-23(30)34-36-10-9-21(33-24(22)36)35-14-17(29)12-20(35)18-11-16(28)13-31-19(18)8-7-15(2)32-26(38)40-27(3,4)5/h9-11,13,15,17,20H,6-8,12,14H2,1-5H3,(H2,30,34)(H,32,38)/t15-,17+,20-/m1/s1
InChIKeyRVQXSRCHPFPFSR-OXFYSEKESA-N
MW559.62 g/mol
LogP4.16
Rot. Bonds8

About ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142533267) has the molecular formula C27H35F2N7O4 and a molecular weight of 559.62 g/mol. Its IUPAC name is ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142533267
Molecular FormulaC27H35F2N7O4
Molecular Weight559.62 g/mol
Exact Mass559.27
IUPAC Nameethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H35F2N7O4/c1-6-39-25(37)22-23(30)34-36-10-9-21(33-24(22)36)35-14-17(29)12-20(35)18-11-16(28)13-31-19(18)8-7-15(2)32-26(38)40-27(3,4)5/h9-11,13,15,17,20H,6-8,12,14H2,1-5H3,(H2,30,34)(H,32,38)/t15-,17+,20-/m1/s1
InChIKeyRVQXSRCHPFPFSR-OXFYSEKESA-N
XLogP4.16
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142533267) is ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is RVQXSRCHPFPFSR-OXFYSEKESA-N. The full InChI is InChI=1S/C27H35F2N7O4/c1-6-39-25(37)22-23(30)34-36-10-9-21(33-24(22)36)35-14-17(29)12-20(35)18-11-16(28)13-31-19(18)8-7-15(2)32-26(38)40-27(3,4)5/h9-11,13,15,17,20H,6-8,12,14H2,1-5H3,(H2,30,34)(H,32,38)/t15-,17+,20-/m1/s1.
What are the key properties of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 559.62 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142533267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).