[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone

C22H20ClF2N5O2 — CID 58886205

IUPAC[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2cccc(C(=O)N3CC[C@H](N)C3)c2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C22H20ClF2N5O2/c23-19-15(16(24)4-5-17(19)25)11-32-21-20(27)28-9-18(29-21)12-2-1-3-13(8-12)22(31)30-7-6-14(26)10-30/h1-5,8-9,14H,6-7,10-11,26H2,(H2,27,28)/t14-/m0/s1
InChIKeyOWUYMIXCSOOPMZ-AWEZNQCLSA-N
MW459.88 g/mol
LogP3.41
Rot. Bonds5

About [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone

[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone (PubChem CID 58886205) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
PubChem CID58886205
Molecular FormulaC22H20ClF2N5O2
Molecular Weight459.88 g/mol
Exact Mass459.13
IUPAC Name[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2cccc(C(=O)N3CC[C@H](N)C3)c2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C22H20ClF2N5O2/c23-19-15(16(24)4-5-17(19)25)11-32-21-20(27)28-9-18(29-21)12-2-1-3-13(8-12)22(31)30-7-6-14(26)10-30/h1-5,8-9,14H,6-7,10-11,26H2,(H2,27,28)/t14-/m0/s1
InChIKeyOWUYMIXCSOOPMZ-AWEZNQCLSA-N
XLogP3.41
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
CID 58886032
[3-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
CID 58885731
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-phenylpyrazin-2-amine
CID 141099252
3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 21111126
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220
2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide
CID 58886531
[3-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 58885739
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 21111121
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 91295817
4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 91424788
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(3-aminopyrrolidin-1-yl)methanone
CID 21111227
2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone
CID 91247830

Frequently Asked Questions

What is the IUPAC name of [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The IUPAC name of [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone (CID 58886205) is [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone is Nc1ncc(-c2cccc(C(=O)N3CC[C@H](N)C3)c2)nc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The InChIKey is OWUYMIXCSOOPMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c23-19-15(16(24)4-5-17(19)25)11-32-21-20(27)28-9-18(29-21)12-2-1-3-13(8-12)22(31)30-7-6-14(26)10-30/h1-5,8-9,14H,6-7,10-11,26H2,(H2,27,28)/t14-/m0/s1.
What are the key properties of [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone has a molecular weight of 459.88 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone is sourced from PubChem (CID 58886205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).