(2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

C21H23N5O4 — CID 110198815

IUPAC(2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C21H23N5O4/c1-29-10-9-23-20(27)18-11-15(30-14-5-4-8-22-12-14)13-26(18)21(28)19-16-6-2-3-7-17(16)24-25-19/h2-8,12,15,18H,9-11,13H2,1H3,(H,23,27)(H,24,25)/t15-,18-/m0/s1
InChIKeyDNVPGTJKIKGHRV-YJBOKZPZSA-N
MW409.45 g/mol
LogP1.38
Rot. Bonds7

About (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

(2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110198815) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110198815
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C21H23N5O4/c1-29-10-9-23-20(27)18-11-15(30-14-5-4-8-22-12-14)13-26(18)21(28)19-16-6-2-3-7-17(16)24-25-19/h2-8,12,15,18H,9-11,13H2,1H3,(H,23,27)(H,24,25)/t15-,18-/m0/s1
InChIKeyDNVPGTJKIKGHRV-YJBOKZPZSA-N
XLogP1.38
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110198815) is (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1n[nH]c2ccccc12.
What is the InChIKey of (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is DNVPGTJKIKGHRV-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-29-10-9-23-20(27)18-11-15(30-14-5-4-8-22-12-14)13-26(18)21(28)19-16-6-2-3-7-17(16)24-25-19/h2-8,12,15,18H,9-11,13H2,1H3,(H,23,27)(H,24,25)/t15-,18-/m0/s1.
What are the key properties of (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(1H-indazole-3-carbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).