1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide

C36H45N9O5S — CID 168850540

IUPAC1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide
SMILESCCCc1c(-c2nc(O[C@@H](C)[C@@H]3[C@@H](OC)CCN3C)cc(-n3ccc(C(=O)N(C)C4COC4)n3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C36H45N9O5S/c1-7-9-22-30(42-50-32(22)36(3)13-8-10-26-29(36)23(17-37)33(38)51-26)34-39-27(45-15-11-24(41-45)35(46)44(5)21-18-48-19-21)16-28(40-34)49-20(2)31-25(47-6)12-14-43(31)4/h11,15-16,20-21,25,31H,7-10,12-14,18-19,38H2,1-6H3/t20-,25-,31+,36-/m0/s1
InChIKeyRLCWCKHZJRMBFS-AIQMGBIGSA-N
MW715.88 g/mol
LogP4.38
Rot. Bonds11

About 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide

1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide (PubChem CID 168850540) has the molecular formula C36H45N9O5S and a molecular weight of 715.88 g/mol. Its IUPAC name is 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide
PubChem CID168850540
Molecular FormulaC36H45N9O5S
Molecular Weight715.88 g/mol
Exact Mass715.33
IUPAC Name1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide
SMILESCCCc1c(-c2nc(O[C@@H](C)[C@@H]3[C@@H](OC)CCN3C)cc(-n3ccc(C(=O)N(C)C4COC4)n3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C36H45N9O5S/c1-7-9-22-30(42-50-32(22)36(3)13-8-10-26-29(36)23(17-37)33(38)51-26)34-39-27(45-15-11-24(41-45)35(46)44(5)21-18-48-19-21)16-28(40-34)49-20(2)31-25(47-6)12-14-43(31)4/h11,15-16,20-21,25,31H,7-10,12-14,18-19,38H2,1-6H3/t20-,25-,31+,36-/m0/s1
InChIKeyRLCWCKHZJRMBFS-AIQMGBIGSA-N
XLogP4.38
TPSA170.68 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide (CID 168850540) is 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide is CCCc1c(-c2nc(O[C@@H](C)[C@@H]3[C@@H](OC)CCN3C)cc(-n3ccc(C(=O)N(C)C4COC4)n3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
The InChIKey is RLCWCKHZJRMBFS-AIQMGBIGSA-N. The full InChI is InChI=1S/C36H45N9O5S/c1-7-9-22-30(42-50-32(22)36(3)13-8-10-26-29(36)23(17-37)33(38)51-26)34-39-27(45-15-11-24(41-45)35(46)44(5)21-18-48-19-21)16-28(40-34)49-20(2)31-25(47-6)12-14-43(31)4/h11,15-16,20-21,25,31H,7-10,12-14,18-19,38H2,1-6H3/t20-,25-,31+,36-/m0/s1.
What are the key properties of 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide has a molecular weight of 715.88 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-4-propyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 168850540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).