N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide

C23H20ClF2N7O — CID 118882911

IUPACN-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide
SMILESO=C(NC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cnccn1
InChIInChI=1S/C23H20ClF2N7O/c24-12-6-15-16(9-29-20(15)17(25)7-12)21-30-10-18(26)22(33-21)31-13-2-1-3-14(8-13)32-23(34)19-11-27-4-5-28-19/h4-7,9-11,13-14,29H,1-3,8H2,(H,32,34)(H,30,31,33)
InChIKeyAOTYCWSODVNTOH-UHFFFAOYSA-N
MW483.91 g/mol
LogP4.50
Rot. Bonds5

About N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide

N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide (PubChem CID 118882911) has the molecular formula C23H20ClF2N7O and a molecular weight of 483.91 g/mol. Its IUPAC name is N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide
PubChem CID118882911
Molecular FormulaC23H20ClF2N7O
Molecular Weight483.91 g/mol
Exact Mass483.14
IUPAC NameN-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide
SMILESO=C(NC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cnccn1
InChIInChI=1S/C23H20ClF2N7O/c24-12-6-15-16(9-29-20(15)17(25)7-12)21-30-10-18(26)22(33-21)31-13-2-1-3-14(8-13)32-23(34)19-11-27-4-5-28-19/h4-7,9-11,13-14,29H,1-3,8H2,(H,32,34)(H,30,31,33)
InChIKeyAOTYCWSODVNTOH-UHFFFAOYSA-N
XLogP4.50
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide (CID 118882911) is N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide is O=C(NC1CCCC(Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cnccn1.
What is the InChIKey of N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide?
The InChIKey is AOTYCWSODVNTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N7O/c24-12-6-15-16(9-29-20(15)17(25)7-12)21-30-10-18(26)22(33-21)31-13-2-1-3-14(8-13)32-23(34)19-11-27-4-5-28-19/h4-7,9-11,13-14,29H,1-3,8H2,(H,32,34)(H,30,31,33).
What are the key properties of N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide?
N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide has a molecular weight of 483.91 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118882911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).