3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine

C25H24ClF2N5O — CID 21111080

IUPAC3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc3[nH]cc(CN4CCCCC4)c3c2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H24ClF2N5O/c26-23-18(19(27)5-6-20(23)28)14-34-25-24(29)31-12-22(32-25)15-4-7-21-17(10-15)16(11-30-21)13-33-8-2-1-3-9-33/h4-7,10-12,30H,1-3,8-9,13-14H2,(H2,29,31)
InChIKeyGVMYSFABKDSPLF-UHFFFAOYSA-N
MW483.95 g/mol
LogP5.70
Rot. Bonds6

About 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine (PubChem CID 21111080) has the molecular formula C25H24ClF2N5O and a molecular weight of 483.95 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine
PubChem CID21111080
Molecular FormulaC25H24ClF2N5O
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc3[nH]cc(CN4CCCCC4)c3c2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H24ClF2N5O/c26-23-18(19(27)5-6-20(23)28)14-34-25-24(29)31-12-22(32-25)15-4-7-21-17(10-15)16(11-30-21)13-33-8-2-1-3-9-33/h4-7,10-12,30H,1-3,8-9,13-14H2,(H2,29,31)
InChIKeyGVMYSFABKDSPLF-UHFFFAOYSA-N
XLogP5.70
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.70
H-Bond Donors ≤ 52
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-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine (CID 21111080) is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine is Nc1ncc(-c2ccc3[nH]cc(CN4CCCCC4)c3c2)nc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
The InChIKey is GVMYSFABKDSPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N5O/c26-23-18(19(27)5-6-20(23)28)14-34-25-24(29)31-12-22(32-25)15-4-7-21-17(10-15)16(11-30-21)13-33-8-2-1-3-9-33/h4-7,10-12,30H,1-3,8-9,13-14H2,(H2,29,31).
What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine has a molecular weight of 483.95 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 21111080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).