(2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol

C21H24N4O3 — CID 78320567

IUPAC(2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol
SMILESC[C@H]1[C@H](O)[C@@H](O)CN1c1cc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)ccn1
InChIInChI=1S/C21H24N4O3/c1-12-20(27)17(26)11-25(12)18-9-13(5-8-22-18)19-15-10-14(28-21(2)6-7-21)3-4-16(15)23-24-19/h3-5,8-10,12,17,20,26-27H,6-7,11H2,1-2H3,(H,23,24)/t12-,17-,20-/m0/s1
InChIKeyDVHIJEMISJZRSQ-JTBRQZTESA-N
MW380.45 g/mol
LogP2.49
Rot. Bonds4

About (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol

(2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol (PubChem CID 78320567) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol
PubChem CID78320567
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol
SMILESC[C@H]1[C@H](O)[C@@H](O)CN1c1cc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)ccn1
InChIInChI=1S/C21H24N4O3/c1-12-20(27)17(26)11-25(12)18-9-13(5-8-22-18)19-15-10-14(28-21(2)6-7-21)3-4-16(15)23-24-19/h3-5,8-10,12,17,20,26-27H,6-7,11H2,1-2H3,(H,23,24)/t12-,17-,20-/m0/s1
InChIKeyDVHIJEMISJZRSQ-JTBRQZTESA-N
XLogP2.49
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol (CID 78320567) is (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol is C[C@H]1[C@H](O)[C@@H](O)CN1c1cc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)ccn1.
What is the InChIKey of (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
The InChIKey is DVHIJEMISJZRSQ-JTBRQZTESA-N. The full InChI is InChI=1S/C21H24N4O3/c1-12-20(27)17(26)11-25(12)18-9-13(5-8-22-18)19-15-10-14(28-21(2)6-7-21)3-4-16(15)23-24-19/h3-5,8-10,12,17,20,26-27H,6-7,11H2,1-2H3,(H,23,24)/t12-,17-,20-/m0/s1.
What are the key properties of (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol?
(2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol has a molecular weight of 380.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-methyl-1-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 78320567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).