4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide

C26H30ClN5O2 — CID 123831877

IUPAC4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
SMILESCN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C26H30ClN5O2/c1-32(15-21-13-23(31-30-21)17-6-7-17)26(34)18-4-2-16(3-5-18)12-20-9-10-22(29-20)25(33)19-8-11-24(27)28-14-19/h2-5,8,11,13-14,17,20,22,25,29,33H,6-7,9-10,12,15H2,1H3,(H,30,31)
InChIKeySOGQKBOZGMVGBF-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.00
Rot. Bonds8

About 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide

4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide (PubChem CID 123831877) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
PubChem CID123831877
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
SMILESCN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C26H30ClN5O2/c1-32(15-21-13-23(31-30-21)17-6-7-17)26(34)18-4-2-16(3-5-18)12-20-9-10-22(29-20)25(33)19-8-11-24(27)28-14-19/h2-5,8,11,13-14,17,20,22,25,29,33H,6-7,9-10,12,15H2,1H3,(H,30,31)
InChIKeySOGQKBOZGMVGBF-UHFFFAOYSA-N
XLogP4.00
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide (CID 123831877) is 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide is CN(Cc1cc(C2CC2)n[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2)cc1.
What is the InChIKey of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
The InChIKey is SOGQKBOZGMVGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-32(15-21-13-23(31-30-21)17-6-7-17)26(34)18-4-2-16(3-5-18)12-20-9-10-22(29-20)25(33)19-8-11-24(27)28-14-19/h2-5,8,11,13-14,17,20,22,25,29,33H,6-7,9-10,12,15H2,1H3,(H,30,31).
What are the key properties of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide?
4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide has a molecular weight of 480.01 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 123831877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).