2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H38FN9OS — CID 168833482

IUPAC2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCC(N5CC[C@@H](F)C5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H38FN9OS/c1-30(7-2-3-24-26(30)22(17-32)27(33)42-24)29-36-28(37-41-29)23-15-21(38-13-8-34-9-14-38)16-25(35-23)39-11-5-20(6-12-39)40-10-4-19(31)18-40/h15-16,19-20,34H,2-14,18,33H2,1H3/t19-,30?/m1/s1
InChIKeyDHXMMCGVWVFRAU-HZRSZRRBSA-N
MW591.76 g/mol
LogP3.71
Rot. Bonds5

About 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833482) has the molecular formula C30H38FN9OS and a molecular weight of 591.76 g/mol. Its IUPAC name is 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833482
Molecular FormulaC30H38FN9OS
Molecular Weight591.76 g/mol
Exact Mass591.29
IUPAC Name2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCC(N5CC[C@@H](F)C5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H38FN9OS/c1-30(7-2-3-24-26(30)22(17-32)27(33)42-24)29-36-28(37-41-29)23-15-21(38-13-8-34-9-14-38)16-25(35-23)39-11-5-20(6-12-39)40-10-4-19(31)18-40/h15-16,19-20,34H,2-14,18,33H2,1H3/t19-,30?/m1/s1
InChIKeyDHXMMCGVWVFRAU-HZRSZRRBSA-N
XLogP3.71
TPSA123.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833482) is 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCC(N5CC[C@@H](F)C5)CC4)n3)no2)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is DHXMMCGVWVFRAU-HZRSZRRBSA-N. The full InChI is InChI=1S/C30H38FN9OS/c1-30(7-2-3-24-26(30)22(17-32)27(33)42-24)29-36-28(37-41-29)23-15-21(38-13-8-34-9-14-38)16-25(35-23)39-11-5-20(6-12-39)40-10-4-19(31)18-40/h15-16,19-20,34H,2-14,18,33H2,1H3/t19-,30?/m1/s1.
What are the key properties of 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 591.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).