methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate

C26H28FN5O4 — CID 142504210

IUPACmethyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
InChIInChI=1S/C26H28FN5O4/c1-36-24(34)16-5-7-17(8-6-16)26(11-3-2-4-12-26)25(35)32-15-18(27)13-21(32)23(33)30-22-10-9-19-20(29-22)14-28-31-19/h5-10,14,18,21H,2-4,11-13,15H2,1H3,(H,28,31)(H,29,30,33)/t18-,21-/m1/s1
InChIKeyHSVZINSOBQLBLJ-WIYYLYMNSA-N
MW493.54 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate

methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate (PubChem CID 142504210) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate
PubChem CID142504210
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Namemethyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
InChIInChI=1S/C26H28FN5O4/c1-36-24(34)16-5-7-17(8-6-16)26(11-3-2-4-12-26)25(35)32-15-18(27)13-21(32)23(33)30-22-10-9-19-20(29-22)14-28-31-19/h5-10,14,18,21H,2-4,11-13,15H2,1H3,(H,28,31)(H,29,30,33)/t18-,21-/m1/s1
InChIKeyHSVZINSOBQLBLJ-WIYYLYMNSA-N
XLogP3.52
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate?
The IUPAC name of methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate (CID 142504210) is methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate?
The canonical SMILES for methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate is COC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1.
What is the InChIKey of methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate?
The InChIKey is HSVZINSOBQLBLJ-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-36-24(34)16-5-7-17(8-6-16)26(11-3-2-4-12-26)25(35)32-15-18(27)13-21(32)23(33)30-22-10-9-19-20(29-22)14-28-31-19/h5-10,14,18,21H,2-4,11-13,15H2,1H3,(H,28,31)(H,29,30,33)/t18-,21-/m1/s1.
What are the key properties of methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate?
methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate has a molecular weight of 493.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2R,4R)-4-fluoro-2-(1H-pyrazolo[4,5-b]pyridin-5-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexyl]benzoate is sourced from PubChem (CID 142504210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).