N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide

C37H37BrF2N8O2 — CID 70295386

IUPACN-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(-c3ccc(CN4CCNCC4)cc3Br)c2)CC1)c1cn2cc(F)ccc2n1
InChIInChI=1S/C37H37BrF2N8O2/c38-32-16-23(20-47-14-12-41-13-15-47)4-10-30(32)24-2-1-3-29(17-24)43-35-31(18-26(40)19-42-35)36(49)44-27-6-8-28(9-7-27)45-37(50)33-22-48-21-25(39)5-11-34(48)46-33/h1-5,10-11,16-19,21-22,27-28,41H,6-9,12-15,20H2,(H,42,43)(H,44,49)(H,45,50)
InChIKeyKGZCYSDGALBYEF-UHFFFAOYSA-N
MW743.66 g/mol
LogP6.06
Rot. Bonds9

About N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 70295386) has the molecular formula C37H37BrF2N8O2 and a molecular weight of 743.66 g/mol. Its IUPAC name is N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID70295386
Molecular FormulaC37H37BrF2N8O2
Molecular Weight743.66 g/mol
Exact Mass742.22
IUPAC NameN-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(-c3ccc(CN4CCNCC4)cc3Br)c2)CC1)c1cn2cc(F)ccc2n1
InChIInChI=1S/C37H37BrF2N8O2/c38-32-16-23(20-47-14-12-41-13-15-47)4-10-30(32)24-2-1-3-29(17-24)43-35-31(18-26(40)19-42-35)36(49)44-27-6-8-28(9-7-27)45-37(50)33-22-48-21-25(39)5-11-34(48)46-33/h1-5,10-11,16-19,21-22,27-28,41H,6-9,12-15,20H2,(H,42,43)(H,44,49)(H,45,50)
InChIKeyKGZCYSDGALBYEF-UHFFFAOYSA-N
XLogP6.06
TPSA115.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.66
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide (CID 70295386) is N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide is O=C(NC1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(-c3ccc(CN4CCNCC4)cc3Br)c2)CC1)c1cn2cc(F)ccc2n1.
What is the InChIKey of N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is KGZCYSDGALBYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BrF2N8O2/c38-32-16-23(20-47-14-12-41-13-15-47)4-10-30(32)24-2-1-3-29(17-24)43-35-31(18-26(40)19-42-35)36(49)44-27-6-8-28(9-7-27)45-37(50)33-22-48-21-25(39)5-11-34(48)46-33/h1-5,10-11,16-19,21-22,27-28,41H,6-9,12-15,20H2,(H,42,43)(H,44,49)(H,45,50).
What are the key properties of N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 743.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 70295386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).