[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone

C18H18N4O2 — CID 110203400

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H18N4O2/c23-11-12-9-22(10-14(12)15-6-3-4-8-19-15)18(24)17-13-5-1-2-7-16(13)20-21-17/h1-8,12,14,23H,9-11H2,(H,20,21)/t12-,14+/m0/s1
InChIKeyMTHKHGBSKLMOKD-GXTWGEPZSA-N
MW322.37 g/mol
LogP1.81
Rot. Bonds3

About [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone

[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 110203400) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID110203400
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H18N4O2/c23-11-12-9-22(10-14(12)15-6-3-4-8-19-15)18(24)17-13-5-1-2-7-16(13)20-21-17/h1-8,12,14,23H,9-11H2,(H,20,21)/t12-,14+/m0/s1
InChIKeyMTHKHGBSKLMOKD-GXTWGEPZSA-N
XLogP1.81
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 110203307
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 120746009
(3,5-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 63873666
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386
(2-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 110203332
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
(3,4-dimethylphenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 110203371
1H-indazol-3-yl-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
CID 126893349
2-ethoxy-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
CID 110203331
(4-amino-3-ethylpiperidin-1-yl)-(1H-indazol-3-yl)methanone
CID 81457192
1H-indazol-3-yl-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 154746629

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone (CID 110203400) is [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is MTHKHGBSKLMOKD-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-11-12-9-22(10-14(12)15-6-3-4-8-19-15)18(24)17-13-5-1-2-7-16(13)20-21-17/h1-8,12,14,23H,9-11H2,(H,20,21)/t12-,14+/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone?
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 322.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 110203400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).