N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C32H34FN7O3S — CID 25234454

IUPACN-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(C)C(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)n3)cn(C)c2=O)cc1
InChIInChI=1S/C32H34FN7O3S/c1-4-40-16-15-38(2)31(42)27(40)19-9-11-21(12-10-19)34-29-32(43)39(3)18-24(36-29)23-14-13-22(33)28(35-23)37-30(41)26-17-20-7-5-6-8-25(20)44-26/h9-14,17-18,27H,4-8,15-16H2,1-3H3,(H,34,36)(H,35,37,41)
InChIKeyIRLSFOIRLQBCHA-UHFFFAOYSA-N
MW615.74 g/mol
LogP4.75
Rot. Bonds7

About N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25234454) has the molecular formula C32H34FN7O3S and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25234454
Molecular FormulaC32H34FN7O3S
Molecular Weight615.74 g/mol
Exact Mass615.24
IUPAC NameN-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(C)C(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)n3)cn(C)c2=O)cc1
InChIInChI=1S/C32H34FN7O3S/c1-4-40-16-15-38(2)31(42)27(40)19-9-11-21(12-10-19)34-29-32(43)39(3)18-24(36-29)23-14-13-22(33)28(35-23)37-30(41)26-17-20-7-5-6-8-25(20)44-26/h9-14,17-18,27H,4-8,15-16H2,1-3H3,(H,34,36)(H,35,37,41)
InChIKeyIRLSFOIRLQBCHA-UHFFFAOYSA-N
XLogP4.75
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25234454) is N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCN1CCN(C)C(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)n3)cn(C)c2=O)cc1.
What is the InChIKey of N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is IRLSFOIRLQBCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O3S/c1-4-40-16-15-38(2)31(42)27(40)19-9-11-21(12-10-19)34-29-32(43)39(3)18-24(36-29)23-14-13-22(33)28(35-23)37-30(41)26-17-20-7-5-6-8-25(20)44-26/h9-14,17-18,27H,4-8,15-16H2,1-3H3,(H,34,36)(H,35,37,41).
What are the key properties of N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 615.74 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25234454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).