N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide

C20H22ClF2N5O — CID 167286794

IUPACN-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide
SMILESCN/N=C(\N)c1ccc(C(C(=O)Nc2cccc(Cl)n2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C20H22ClF2N5O/c1-25-28-18(24)13-7-5-12(6-8-13)17(14-9-10-20(22,23)11-14)19(29)27-16-4-2-3-15(21)26-16/h2-8,14,17,25H,9-11H2,1H3,(H2,24,28)(H,26,27,29)
InChIKeyAARVLAUJOCGYDS-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.73
Rot. Bonds6

About N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide

N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide (PubChem CID 167286794) has the molecular formula C20H22ClF2N5O and a molecular weight of 421.88 g/mol. Its IUPAC name is N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide
PubChem CID167286794
Molecular FormulaC20H22ClF2N5O
Molecular Weight421.88 g/mol
Exact Mass421.15
IUPAC NameN-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide
SMILESCN/N=C(\N)c1ccc(C(C(=O)Nc2cccc(Cl)n2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C20H22ClF2N5O/c1-25-28-18(24)13-7-5-12(6-8-13)17(14-9-10-20(22,23)11-14)19(29)27-16-4-2-3-15(21)26-16/h2-8,14,17,25H,9-11H2,1H3,(H2,24,28)(H,26,27,29)
InChIKeyAARVLAUJOCGYDS-UHFFFAOYSA-N
XLogP3.73
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(6-chloropyrazin-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456823
2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide
CID 167286842
2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 167286862
2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
CID 166456630
(2R)-N-(5-chloropyrazin-2-yl)-2-(3,4-dicyanophenyl)-2-[(1R)-3,3-difluorocyclopentyl]acetamide
CID 166456827
N-(5-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456724
N-(6-chloropyridazin-3-yl)-2-(3,5-dicyanophenyl)-2-(3,3-difluorocyclopentyl)acetamide
CID 166456654
N-(5-chloro-4-methyl-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456660
2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
CID 167286893
(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456667
(2S)-2-(3,3-difluorocyclopentyl)-2-phenylacetic acid
CID 142025460
2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 172726871

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide?
The IUPAC name of N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide (CID 167286794) is N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide.
What is the SMILES notation for N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide?
The canonical SMILES for N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide is CN/N=C(\N)c1ccc(C(C(=O)Nc2cccc(Cl)n2)C2CCC(F)(F)C2)cc1.
What is the InChIKey of N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide?
The InChIKey is AARVLAUJOCGYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5O/c1-25-28-18(24)13-7-5-12(6-8-13)17(14-9-10-20(22,23)11-14)19(29)27-16-4-2-3-15(21)26-16/h2-8,14,17,25H,9-11H2,1H3,(H2,24,28)(H,26,27,29).
What are the key properties of N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide?
N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide has a molecular weight of 421.88 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide is sourced from PubChem (CID 167286794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).