6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide

C22H22F2N6O2S — CID 10344739

IUPAC6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide
SMILESCN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1
InChIInChI=1S/C22H22F2N6O2S/c1-30-9-3-4-13(30)11-27-21(32)12-7-8-16(26-10-12)28-22-29-20(25)19(33-22)18(31)17-14(23)5-2-6-15(17)24/h2,5-8,10,13H,3-4,9,11,25H2,1H3,(H,27,32)(H,26,28,29)/t13-/m0/s1
InChIKeyKETYLPVUHCJVNB-ZDUSSCGKSA-N
MW472.52 g/mol
LogP3.20
Rot. Bonds7

About 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide

6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 10344739) has the molecular formula C22H22F2N6O2S and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide
PubChem CID10344739
Molecular FormulaC22H22F2N6O2S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide
SMILESCN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1
InChIInChI=1S/C22H22F2N6O2S/c1-30-9-3-4-13(30)11-27-21(32)12-7-8-16(26-10-12)28-22-29-20(25)19(33-22)18(31)17-14(23)5-2-6-15(17)24/h2,5-8,10,13H,3-4,9,11,25H2,1H3,(H,27,32)(H,26,28,29)/t13-/m0/s1
InChIKeyKETYLPVUHCJVNB-ZDUSSCGKSA-N
XLogP3.20
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl)-N-methylbenzamide
CID 16660135
[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Pyridin-3-Yl)methanone
CID 59974568
5-(2-{[4-(4-acetylpiperazin-1-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)-N-(2-aminoethyl)nicotinamide
CID 15979751
N-(2-aminoethyl)-5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15979870
N-(2-aminoethyl)-5-[2-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980349
N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980473
N-(2-aminoethyl)-5-[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 57867446
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)nicotinamide
CID 804510
(4-Amino-2-(pyridin-3-ylamino)thiazol-5-yl)(2-fluorophenyl)methanone
CID 54581340
[4-Amino-2-(Cyclohexylamino)-1,3-Thiazol-5-Yl](Pyridin-3-Yl)methanone
CID 66553067
4-{[4-Amino-5-(Pyridin-3-Ylcarbonyl)-1,3-Thiazol-2-Yl]amino}benzamide
CID 71662399
[4-Amino-2-(Propan-2-Ylamino)-1,3-Thiazol-5-Yl](Pyridin-3-Yl)methanone
CID 71662400

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide (CID 10344739) is 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide is CN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1.
What is the InChIKey of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is KETYLPVUHCJVNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F2N6O2S/c1-30-9-3-4-13(30)11-27-21(32)12-7-8-16(26-10-12)28-22-29-20(25)19(33-22)18(31)17-14(23)5-2-6-15(17)24/h2,5-8,10,13H,3-4,9,11,25H2,1H3,(H,27,32)(H,26,28,29)/t13-/m0/s1.
What are the key properties of 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10344739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).