N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C19H22FN5O2S — CID 154675943

IUPACN-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2CC(Oc3ccc4ccn(C)c4n3)C[C@@H]2C)s1
InChIInChI=1S/C19H22FN5O2S/c1-11-8-14(27-16-5-4-13-6-7-24(3)18(13)22-16)9-25(11)10-15-17(20)23-19(28-15)21-12(2)26/h4-7,11,14H,8-10H2,1-3H3,(H,21,23,26)/t11-,14?/m0/s1
InChIKeyLTEIPOIPTXLHNL-ZSOXZCCMSA-N
MW403.48 g/mol
LogP3.17
Rot. Bonds5

About N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 154675943) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID154675943
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC NameN-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2CC(Oc3ccc4ccn(C)c4n3)C[C@@H]2C)s1
InChIInChI=1S/C19H22FN5O2S/c1-11-8-14(27-16-5-4-13-6-7-24(3)18(13)22-16)9-25(11)10-15-17(20)23-19(28-15)21-12(2)26/h4-7,11,14H,8-10H2,1-3H3,(H,21,23,26)/t11-,14?/m0/s1
InChIKeyLTEIPOIPTXLHNL-ZSOXZCCMSA-N
XLogP3.17
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 154675943) is N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2CC(Oc3ccc4ccn(C)c4n3)C[C@@H]2C)s1.
What is the InChIKey of N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is LTEIPOIPTXLHNL-ZSOXZCCMSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-11-8-14(27-16-5-4-13-6-7-24(3)18(13)22-16)9-25(11)10-15-17(20)23-19(28-15)21-12(2)26/h4-7,11,14H,8-10H2,1-3H3,(H,21,23,26)/t11-,14?/m0/s1.
What are the key properties of N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 403.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(2S)-2-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 154675943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).