methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate

C24H30F2N4O5 — CID 141471864

IUPACmethyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H30F2N4O5/c1-24(2,3)35-23(32)27-18-10-14(12-34-21(18)16-9-13(25)5-6-17(16)26)30-8-7-15-19(11-30)28-29-20(15)22(31)33-4/h5-6,9,14,18,21H,7-8,10-12H2,1-4H3,(H,27,32)(H,28,29)/t14-,18+,21-/m1/s1
InChIKeyKSHSVDALNIKJHG-YMTYPPQLSA-N
MW492.52 g/mol
LogP3.26
Rot. Bonds4

About methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate

methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 141471864) has the molecular formula C24H30F2N4O5 and a molecular weight of 492.52 g/mol. Its IUPAC name is methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
PubChem CID141471864
Molecular FormulaC24H30F2N4O5
Molecular Weight492.52 g/mol
Exact Mass492.22
IUPAC Namemethyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H30F2N4O5/c1-24(2,3)35-23(32)27-18-10-14(12-34-21(18)16-9-13(25)5-6-17(16)26)30-8-7-15-19(11-30)28-29-20(15)22(31)33-4/h5-6,9,14,18,21H,7-8,10-12H2,1-4H3,(H,27,32)(H,28,29)/t14-,18+,21-/m1/s1
InChIKeyKSHSVDALNIKJHG-YMTYPPQLSA-N
XLogP3.26
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118613995
tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-ethoxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118614427
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 144979208
tert-butyl N-[(2R,5R)-5-(2-cyclopropyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 118614496
tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate
CID 58431783
tert-butyl N-[(3S,5R)-5-(3-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)thian-3-yl]carbamate
CID 70926576
tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
CID 144979175
tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate
CID 175619297
bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
CID 167708986
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate
CID 164848916

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 141471864) is methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is COC(=O)c1n[nH]c2c1CCN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The InChIKey is KSHSVDALNIKJHG-YMTYPPQLSA-N. The full InChI is InChI=1S/C24H30F2N4O5/c1-24(2,3)35-23(32)27-18-10-14(12-34-21(18)16-9-13(25)5-6-17(16)26)30-8-7-15-19(11-30)28-29-20(15)22(31)33-4/h5-6,9,14,18,21H,7-8,10-12H2,1-4H3,(H,27,32)(H,28,29)/t14-,18+,21-/m1/s1.
What are the key properties of methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 492.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 141471864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).