(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol

C21H22N6O2 — CID 118930276

IUPAC(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCO[C@H]1CN(c2cc(-n3ncc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@@H]1O
InChIInChI=1S/C21H22N6O2/c1-25-11-16(10-23-25)14-3-4-15-9-24-27(18(15)7-14)17-5-6-22-21(8-17)26-12-19(28)20(13-26)29-2/h3-11,19-20,28H,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyQDBOQRDDVRZAEG-PMACEKPBSA-N
MW390.45 g/mol
LogP2.02
Rot. Bonds4

About (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol

(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 118930276) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID118930276
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCO[C@H]1CN(c2cc(-n3ncc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@@H]1O
InChIInChI=1S/C21H22N6O2/c1-25-11-16(10-23-25)14-3-4-15-9-24-27(18(15)7-14)17-5-6-22-21(8-17)26-12-19(28)20(13-26)29-2/h3-11,19-20,28H,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyQDBOQRDDVRZAEG-PMACEKPBSA-N
XLogP2.02
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol (CID 118930276) is (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol is CO[C@H]1CN(c2cc(-n3ncc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is QDBOQRDDVRZAEG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-25-11-16(10-23-25)14-3-4-15-9-24-27(18(15)7-14)17-5-6-22-21(8-17)26-12-19(28)20(13-26)29-2/h3-11,19-20,28H,12-13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 390.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 118930276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).