5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride

C69H58Cl4FN9O7 — CID 167634953

IUPAC5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride
SMILESCl.Clc1cccnc1O[C@H]1CCNC1.NC(=O)c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cc(C(=O)c2ccccc2)ccc1F.[C-]#[N+]c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H20ClN3O3.C23H18ClN3O2.C14H8FNO.C9H11ClN2O.ClH/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;1-25-20-14-17(22(28)16-6-3-2-4-7-16)9-10-21(20)27-13-11-18(15-27)29-23-19(24)8-5-12-26-23;1-16-13-9-11(7-8-12(13)15)14(17)10-5-3-2-4-6-10;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;/h1-9,11,13,17H,10,12,14H2,(H2,25,29);2-10,12,14,18H,11,13,15H2;2-9H;1-2,4,7,11H,3,5-6H2;1H/t17-;18-;;7-;/m00.0./s1
InChIKeyDOEBMXKMPYLZHG-YDGAPVBDSA-N
MW1286.09 g/mol
LogP14.40
Rot. Bonds15

About 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride

5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride (PubChem CID 167634953) has the molecular formula C69H58Cl4FN9O7 and a molecular weight of 1286.09 g/mol. Its IUPAC name is 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride
PubChem CID167634953
Molecular FormulaC69H58Cl4FN9O7
Molecular Weight1286.09 g/mol
Exact Mass1283.32
IUPAC Name5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride
SMILESCl.Clc1cccnc1O[C@H]1CCNC1.NC(=O)c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cc(C(=O)c2ccccc2)ccc1F.[C-]#[N+]c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H20ClN3O3.C23H18ClN3O2.C14H8FNO.C9H11ClN2O.ClH/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;1-25-20-14-17(22(28)16-6-3-2-4-7-16)9-10-21(20)27-13-11-18(15-27)29-23-19(24)8-5-12-26-23;1-16-13-9-11(7-8-12(13)15)14(17)10-5-3-2-4-6-10;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;/h1-9,11,13,17H,10,12,14H2,(H2,25,29);2-10,12,14,18H,11,13,15H2;2-9H;1-2,4,7,11H,3,5-6H2;1H/t17-;18-;;7-;/m00.0./s1
InChIKeyDOEBMXKMPYLZHG-YDGAPVBDSA-N
XLogP14.40
TPSA187.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.09
LogP ≤ 514.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride?
The IUPAC name of 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride (CID 167634953) is 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride.
What is the SMILES notation for 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride?
The canonical SMILES for 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride is Cl.Clc1cccnc1O[C@H]1CCNC1.NC(=O)c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cc(C(=O)c2ccccc2)ccc1F.[C-]#[N+]c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride?
The InChIKey is DOEBMXKMPYLZHG-YDGAPVBDSA-N. The full InChI is InChI=1S/C23H20ClN3O3.C23H18ClN3O2.C14H8FNO.C9H11ClN2O.ClH/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;1-25-20-14-17(22(28)16-6-3-2-4-7-16)9-10-21(20)27-13-11-18(15-27)29-23-19(24)8-5-12-26-23;1-16-13-9-11(7-8-12(13)15)14(17)10-5-3-2-4-6-10;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;/h1-9,11,13,17H,10,12,14H2,(H2,25,29);2-10,12,14,18H,11,13,15H2;2-9H;1-2,4,7,11H,3,5-6H2;1H/t17-;18-;;7-;/m00.0./s1.
What are the key properties of 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride?
5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride has a molecular weight of 1286.09 g/mol, XLogP of 14.40, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride is sourced from PubChem (CID 167634953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).