5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C27H31FN6O4 — CID 142589595

IUPAC5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1
InChIInChI=1S/C27H31FN6O4/c1-26(2,3)38-25(37)32-27(7-8-27)6-4-20-18(11-16(28)12-29-20)22-17-10-15(17)14-33(22)21-5-9-34-23(31-21)19(13-30-34)24(35)36/h5,9,11-13,15,17,22H,4,6-8,10,14H2,1-3H3,(H,32,37)(H,35,36)/t15-,17-,22-/m1/s1
InChIKeyWNQZDTCZLICITR-ZDPZECHZSA-N
MW522.58 g/mol
LogP4.15
Rot. Bonds7

About 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142589595) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID142589595
Molecular FormulaC27H31FN6O4
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1
InChIInChI=1S/C27H31FN6O4/c1-26(2,3)38-25(37)32-27(7-8-27)6-4-20-18(11-16(28)12-29-20)22-17-10-15(17)14-33(22)21-5-9-34-23(31-21)19(13-30-34)24(35)36/h5,9,11-13,15,17,22H,4,6-8,10,14H2,1-3H3,(H,32,37)(H,35,36)/t15-,17-,22-/m1/s1
InChIKeyWNQZDTCZLICITR-ZDPZECHZSA-N
XLogP4.15
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142589595) is 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)(C)OC(=O)NC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.
What is the InChIKey of 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is WNQZDTCZLICITR-ZDPZECHZSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-26(2,3)38-25(37)32-27(7-8-27)6-4-20-18(11-16(28)12-29-20)22-17-10-15(17)14-33(22)21-5-9-34-23(31-21)19(13-30-34)24(35)36/h5,9,11-13,15,17,22H,4,6-8,10,14H2,1-3H3,(H,32,37)(H,35,36)/t15-,17-,22-/m1/s1.
What are the key properties of 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 522.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142589595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).