5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C26H31F2N5O5 — CID 150383175

IUPAC5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C26H31F2N5O5/c1-15(7-9-29-25(36)38-26(2,3)4)37-21-6-5-16(27)11-18(21)20-12-17(28)14-32(20)22-8-10-33-23(31-22)19(13-30-33)24(34)35/h5-6,8,10-11,13,15,17,20H,7,9,12,14H2,1-4H3,(H,29,36)(H,34,35)/t15-,17-,20+/m0/s1
InChIKeyHADUVTWYPSRYKT-RIFZZMRRSA-N
MW531.56 g/mol
LogP4.54
Rot. Bonds8

About 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 150383175) has the molecular formula C26H31F2N5O5 and a molecular weight of 531.56 g/mol. Its IUPAC name is 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID150383175
Molecular FormulaC26H31F2N5O5
Molecular Weight531.56 g/mol
Exact Mass531.23
IUPAC Name5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C26H31F2N5O5/c1-15(7-9-29-25(36)38-26(2,3)4)37-21-6-5-16(27)11-18(21)20-12-17(28)14-32(20)22-8-10-33-23(31-22)19(13-30-33)24(34)35/h5-6,8,10-11,13,15,17,20H,7,9,12,14H2,1-4H3,(H,29,36)(H,34,35)/t15-,17-,20+/m0/s1
InChIKeyHADUVTWYPSRYKT-RIFZZMRRSA-N
XLogP4.54
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 150383175) is 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](CCNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is HADUVTWYPSRYKT-RIFZZMRRSA-N. The full InChI is InChI=1S/C26H31F2N5O5/c1-15(7-9-29-25(36)38-26(2,3)4)37-21-6-5-16(27)11-18(21)20-12-17(28)14-32(20)22-8-10-33-23(31-22)19(13-30-33)24(34)35/h5-6,8,10-11,13,15,17,20H,7,9,12,14H2,1-4H3,(H,29,36)(H,34,35)/t15-,17-,20+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 531.56 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxyphenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 150383175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).