[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone

C22H20ClF2N5O2 — CID 58886032

IUPAC[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C22H20ClF2N5O2/c23-19-15(16(24)5-6-17(19)25)11-32-21-20(27)28-9-18(29-21)12-1-3-13(4-2-12)22(31)30-8-7-14(26)10-30/h1-6,9,14H,7-8,10-11,26H2,(H2,27,28)/t14-/m1/s1
InChIKeyAHQDAPVWQUORBP-CQSZACIVSA-N
MW459.88 g/mol
LogP3.41
Rot. Bonds5

About [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone

[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone (PubChem CID 58886032) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
PubChem CID58886032
Molecular FormulaC22H20ClF2N5O2
Molecular Weight459.88 g/mol
Exact Mass459.13
IUPAC Name[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C22H20ClF2N5O2/c23-19-15(16(24)5-6-17(19)25)11-32-21-20(27)28-9-18(29-21)12-1-3-13(4-2-12)22(31)30-8-7-14(26)10-30/h1-6,9,14H,7-8,10-11,26H2,(H2,27,28)/t14-/m1/s1
InChIKeyAHQDAPVWQUORBP-CQSZACIVSA-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'}

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Related Compounds

[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886205
5-(4-aminophenyl)-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-amine
CID 69458901
[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 91190447
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-phenylpyrazin-2-amine
CID 141099252
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220
4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 91424788
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(3-aminopyrrolidin-1-yl)methanone
CID 21111227
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886024
[4-[6-amino-5-[(2-chloro-4-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886272
[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 91099526

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone (CID 58886032) is [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2)nc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone?
The InChIKey is AHQDAPVWQUORBP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c23-19-15(16(24)5-6-17(19)25)11-32-21-20(27)28-9-18(29-21)12-1-3-13(4-2-12)22(31)30-8-7-14(26)10-30/h1-6,9,14H,7-8,10-11,26H2,(H2,27,28)/t14-/m1/s1.
What are the key properties of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone?
[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-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 [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone is sourced from PubChem (CID 58886032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).