3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide

C22H26FN7O2S — CID 144672775

IUPAC3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide
SMILESCNC(=O)c1c(NC)ncn1CC(=O)Nc1nc(-c2ccc(N3CCC[C@@H]3C)c(F)c2)cs1
InChIInChI=1S/C22H26FN7O2S/c1-13-5-4-8-30(13)17-7-6-14(9-15(17)23)16-11-33-22(27-16)28-18(31)10-29-12-26-20(24-2)19(29)21(32)25-3/h6-7,9,11-13,24H,4-5,8,10H2,1-3H3,(H,25,32)(H,27,28,31)/t13-/m0/s1
InChIKeyYJTQKKVXUCJNCC-ZDUSSCGKSA-N
MW471.56 g/mol
LogP3.17
Rot. Bonds7

About 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide

3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide (PubChem CID 144672775) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide
PubChem CID144672775
Molecular FormulaC22H26FN7O2S
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide
SMILESCNC(=O)c1c(NC)ncn1CC(=O)Nc1nc(-c2ccc(N3CCC[C@@H]3C)c(F)c2)cs1
InChIInChI=1S/C22H26FN7O2S/c1-13-5-4-8-30(13)17-7-6-14(9-15(17)23)16-11-33-22(27-16)28-18(31)10-29-12-26-20(24-2)19(29)21(32)25-3/h6-7,9,11-13,24H,4-5,8,10H2,1-3H3,(H,25,32)(H,27,28,31)/t13-/m0/s1
InChIKeyYJTQKKVXUCJNCC-ZDUSSCGKSA-N
XLogP3.17
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide?
The IUPAC name of 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide (CID 144672775) is 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide.
What is the SMILES notation for 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide?
The canonical SMILES for 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide is CNC(=O)c1c(NC)ncn1CC(=O)Nc1nc(-c2ccc(N3CCC[C@@H]3C)c(F)c2)cs1.
What is the InChIKey of 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide?
The InChIKey is YJTQKKVXUCJNCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-13-5-4-8-30(13)17-7-6-14(9-15(17)23)16-11-33-22(27-16)28-18(31)10-29-12-26-20(24-2)19(29)21(32)25-3/h6-7,9,11-13,24H,4-5,8,10H2,1-3H3,(H,25,32)(H,27,28,31)/t13-/m0/s1.
What are the key properties of 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide?
3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide is sourced from PubChem (CID 144672775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).