3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline

C34H35F2N7O — CID 168875087

IUPAC3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCC(n3cc(-c4cnc5cccc(-c6cc(F)c(CN7CCOCC7)c(F)c6)c5n4)cn3)CC2)c1
InChIInChI=1S/C34H35F2N7O/c35-30-16-24(17-31(36)29(30)22-42-11-13-44-14-12-42)28-5-2-6-32-34(28)40-33(19-38-32)25-18-39-43(21-25)27-7-9-41(10-8-27)20-23-3-1-4-26(37)15-23/h1-6,15-19,21,27H,7-14,20,22,37H2
InChIKeyJUPWKVJSZNZVKX-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.69
Rot. Bonds7

About 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline

3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline (PubChem CID 168875087) has the molecular formula C34H35F2N7O and a molecular weight of 595.70 g/mol. Its IUPAC name is 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline
PubChem CID168875087
Molecular FormulaC34H35F2N7O
Molecular Weight595.70 g/mol
Exact Mass595.29
IUPAC Name3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCC(n3cc(-c4cnc5cccc(-c6cc(F)c(CN7CCOCC7)c(F)c6)c5n4)cn3)CC2)c1
InChIInChI=1S/C34H35F2N7O/c35-30-16-24(17-31(36)29(30)22-42-11-13-44-14-12-42)28-5-2-6-32-34(28)40-33(19-38-32)25-18-39-43(21-25)27-7-9-41(10-8-27)20-23-3-1-4-26(37)15-23/h1-6,15-19,21,27H,7-14,20,22,37H2
InChIKeyJUPWKVJSZNZVKX-UHFFFAOYSA-N
XLogP5.69
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline?
The IUPAC name of 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline (CID 168875087) is 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline?
The canonical SMILES for 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline is Nc1cccc(CN2CCC(n3cc(-c4cnc5cccc(-c6cc(F)c(CN7CCOCC7)c(F)c6)c5n4)cn3)CC2)c1.
What is the InChIKey of 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline?
The InChIKey is JUPWKVJSZNZVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O/c35-30-16-24(17-31(36)29(30)22-42-11-13-44-14-12-42)28-5-2-6-32-34(28)40-33(19-38-32)25-18-39-43(21-25)27-7-9-41(10-8-27)20-23-3-1-4-26(37)15-23/h1-6,15-19,21,27H,7-14,20,22,37H2.
What are the key properties of 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline?
3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline has a molecular weight of 595.70 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 168875087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).