N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide

C22H20ClFN4O3 — CID 60542464

IUPACN-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide
SMILESCOc1ccc(NC(C)C(=O)Nc2ccc(Cl)cn2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H20ClFN4O3/c1-13(21(29)28-20-9-6-15(23)12-25-20)26-17-7-8-19(31-2)18(11-17)27-22(30)14-4-3-5-16(24)10-14/h3-13,26H,1-2H3,(H,27,30)(H,25,28,29)
InChIKeyQUIQZSAGKIOHSY-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.57
Rot. Bonds7

About N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide

N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide (PubChem CID 60542464) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide
PubChem CID60542464
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC NameN-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide
SMILESCOc1ccc(NC(C)C(=O)Nc2ccc(Cl)cn2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H20ClFN4O3/c1-13(21(29)28-20-9-6-15(23)12-25-20)26-17-7-8-19(31-2)18(11-17)27-22(30)14-4-3-5-16(24)10-14/h3-13,26H,1-2H3,(H,27,30)(H,25,28,29)
InChIKeyQUIQZSAGKIOHSY-UHFFFAOYSA-N
XLogP4.57
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide with MolForge

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Related Compounds

3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide
CID 60542555
(2S)-2-(5-acetamido-2-methoxyanilino)-N-(5-chloro-2-pyridinyl)propanamide
CID 35972098
3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide
CID 47065290
(2R)-N-(5-chloro-2-pyridinyl)-2-(2-methoxyanilino)propanamide
CID 25381199
(2R)-N-(5-chloro-2-pyridinyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 35968819
2-fluoro-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]benzamide
CID 46487214
3-fluoro-N-[2-methoxy-5-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]benzamide
CID 119709950
N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide
CID 60542237
3-fluoro-N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]benzamide
CID 113036517
methyl N-[4-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 87033176
3-fluoro-N-[5-[[2-(3-fluorophenyl)acetyl]amino]-2-methoxyphenyl]benzamide
CID 55725735
(2S)-N-(5-chloro-2-pyridinyl)-2-(4-iodoanilino)propanamide
CID 25381234

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide?
The IUPAC name of N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide (CID 60542464) is N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide is COc1ccc(NC(C)C(=O)Nc2ccc(Cl)cn2)cc1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide?
The InChIKey is QUIQZSAGKIOHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-13(21(29)28-20-9-6-15(23)12-25-20)26-17-7-8-19(31-2)18(11-17)27-22(30)14-4-3-5-16(24)10-14/h3-13,26H,1-2H3,(H,27,30)(H,25,28,29).
What are the key properties of N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide?
N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide has a molecular weight of 442.88 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide is sourced from PubChem (CID 60542464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).