1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone

C26H25ClF2N6O2 — CID 21111020

IUPAC1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)CC1
InChIInChI=1S/C26H25ClF2N6O2/c1-15(36)35-8-6-34(7-9-35)13-17-11-31-22-5-2-16(10-18(17)22)23-12-32-25(30)26(33-23)37-14-19-20(28)3-4-21(29)24(19)27/h2-5,10-12,31H,6-9,13-14H2,1H3,(H2,30,32)
InChIKeyWREGOQQTMQTCDW-UHFFFAOYSA-N
MW526.98 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 21111020) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone
PubChem CID21111020
Molecular FormulaC26H25ClF2N6O2
Molecular Weight526.98 g/mol
Exact Mass526.17
IUPAC Name1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)CC1
InChIInChI=1S/C26H25ClF2N6O2/c1-15(36)35-8-6-34(7-9-35)13-17-11-31-22-5-2-16(10-18(17)22)23-12-32-25(30)26(33-23)37-14-19-20(28)3-4-21(29)24(19)27/h2-5,10-12,31H,6-9,13-14H2,1H3,(H2,30,32)
InChIKeyWREGOQQTMQTCDW-UHFFFAOYSA-N
XLogP4.38
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone (CID 21111020) is 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)CC1.
What is the InChIKey of 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is WREGOQQTMQTCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c1-15(36)35-8-6-34(7-9-35)13-17-11-31-22-5-2-16(10-18(17)22)23-12-32-25(30)26(33-23)37-14-19-20(28)3-4-21(29)24(19)27/h2-5,10-12,31H,6-9,13-14H2,1H3,(H2,30,32).
What are the key properties of 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 526.98 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]-1H-indol-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 21111020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).