[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate

C29H26ClFN4O5 — CID 174224785

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N[C@@H](C)c4ccccc4F)cc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C29H26ClFN4O5/c1-16-24(15-38-29(37)19-9-5-4-6-10-19)40-28(26(16)39-18(3)36)35-27-21(14-32-35)23(13-25(30)34-27)33-17(2)20-11-7-8-12-22(20)31/h4-14,17,24,26,28H,1,15H2,2-3H3,(H,33,34)/t17-,24+,26+,28+/m0/s1
InChIKeyDAVQYUXUFMEQTC-GWHWZPLTSA-N
MW565.00 g/mol
LogP5.64
Rot. Bonds8

About [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate

[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate (PubChem CID 174224785) has the molecular formula C29H26ClFN4O5 and a molecular weight of 565.00 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
PubChem CID174224785
Molecular FormulaC29H26ClFN4O5
Molecular Weight565.00 g/mol
Exact Mass564.16
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N[C@@H](C)c4ccccc4F)cc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C29H26ClFN4O5/c1-16-24(15-38-29(37)19-9-5-4-6-10-19)40-28(26(16)39-18(3)36)35-27-21(14-32-35)23(13-25(30)34-27)33-17(2)20-11-7-8-12-22(20)31/h4-14,17,24,26,28H,1,15H2,2-3H3,(H,33,34)/t17-,24+,26+,28+/m0/s1
InChIKeyDAVQYUXUFMEQTC-GWHWZPLTSA-N
XLogP5.64
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.00
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate (CID 174224785) is [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate is C=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N[C@@H](C)c4ccccc4F)cc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
The InChIKey is DAVQYUXUFMEQTC-GWHWZPLTSA-N. The full InChI is InChI=1S/C29H26ClFN4O5/c1-16-24(15-38-29(37)19-9-5-4-6-10-19)40-28(26(16)39-18(3)36)35-27-21(14-32-35)23(13-25(30)34-27)33-17(2)20-11-7-8-12-22(20)31/h4-14,17,24,26,28H,1,15H2,2-3H3,(H,33,34)/t17-,24+,26+,28+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate has a molecular weight of 565.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174224785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).