3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine

C23H23ClF2N4O — CID 174487797

IUPAC3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
SMILESC[C@H](Oc1nc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C23H23ClF2N4O/c1-14(20-17(25)8-9-18(26)21(20)24)31-23-22(27)28-12-19(29-23)16-6-4-15(5-7-16)13-30-10-2-3-11-30/h4-9,12,14H,2-3,10-11,13H2,1H3,(H2,27,28)/t14-/m0/s1
InChIKeyKCOOBCZMJSPVNJ-AWEZNQCLSA-N
MW444.91 g/mol
LogP5.39
Rot. Bonds6

About 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine

3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine (PubChem CID 174487797) has the molecular formula C23H23ClF2N4O and a molecular weight of 444.91 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
PubChem CID174487797
Molecular FormulaC23H23ClF2N4O
Molecular Weight444.91 g/mol
Exact Mass444.15
IUPAC Name3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
SMILESC[C@H](Oc1nc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C23H23ClF2N4O/c1-14(20-17(25)8-9-18(26)21(20)24)31-23-22(27)28-12-19(29-23)16-6-4-15(5-7-16)13-30-10-2-3-11-30/h4-9,12,14H,2-3,10-11,13H2,1H3,(H2,27,28)/t14-/m0/s1
InChIKeyKCOOBCZMJSPVNJ-AWEZNQCLSA-N
XLogP5.39
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 21111192
3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
CID 175244930
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174487822
[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
N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide
CID 58886503
N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylmethylamino)ethanesulfonamide
CID 58886482
6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 50938639
5-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 50940375
4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 21111178
6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide
CID 50938756
3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174502015
5-bromo-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine
CID 21111477

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine (CID 174487797) is 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine is C[C@H](Oc1nc(-c2ccc(CN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The InChIKey is KCOOBCZMJSPVNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClF2N4O/c1-14(20-17(25)8-9-18(26)21(20)24)31-23-22(27)28-12-19(29-23)16-6-4-15(5-7-16)13-30-10-2-3-11-30/h4-9,12,14H,2-3,10-11,13H2,1H3,(H2,27,28)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine has a molecular weight of 444.91 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 174487797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).