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

C23H23ClF2N4O — CID 174487944

IUPAC3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
SMILESC[C@H](Oc1nc(-c2cccc(CN3CCCC3)c2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C23H23ClF2N4O/c1-14(20-17(25)7-8-18(26)21(20)24)31-23-22(27)28-12-19(29-23)16-6-4-5-15(11-16)13-30-9-2-3-10-30/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H2,27,28)/t14-/m0/s1
InChIKeyUZZCNSATBIYKOE-AWEZNQCLSA-N
MW444.91 g/mol
LogP5.39
Rot. Bonds6

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

3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine (PubChem CID 174487944) 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-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
PubChem CID174487944
Molecular FormulaC23H23ClF2N4O
Molecular Weight444.91 g/mol
Exact Mass444.15
IUPAC Name3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
SMILESC[C@H](Oc1nc(-c2cccc(CN3CCCC3)c2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C23H23ClF2N4O/c1-14(20-17(25)7-8-18(26)21(20)24)31-23-22(27)28-12-19(29-23)16-6-4-5-15(11-16)13-30-9-2-3-10-30/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H2,27,28)/t14-/m0/s1
InChIKeyUZZCNSATBIYKOE-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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine (CID 174487944) is 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine is C[C@H](Oc1nc(-c2cccc(CN3CCCC3)c2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The InChIKey is UZZCNSATBIYKOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClF2N4O/c1-14(20-17(25)7-8-18(26)21(20)24)31-23-22(27)28-12-19(29-23)16-6-4-5-15(11-16)13-30-9-2-3-10-30/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H2,27,28)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[3-(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-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 174487944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).