4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide

C20H21FN6OS — CID 87446079

IUPAC4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCNC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C20H21FN6OS/c21-16-5-4-13(19(28)26-14-6-8-22-10-14)9-17(16)24-11-15-12-25-20(29-15)27-18-3-1-2-7-23-18/h1-5,7,9,12,14,22,24H,6,8,10-11H2,(H,26,28)(H,23,25,27)/t14-/m0/s1
InChIKeyBJFCPPJQGRDVIJ-AWEZNQCLSA-N
MW412.49 g/mol
LogP3.12
Rot. Bonds7

About 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide

4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 87446079) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID87446079
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCNC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C20H21FN6OS/c21-16-5-4-13(19(28)26-14-6-8-22-10-14)9-17(16)24-11-15-12-25-20(29-15)27-18-3-1-2-7-23-18/h1-5,7,9,12,14,22,24H,6,8,10-11H2,(H,26,28)(H,23,25,27)/t14-/m0/s1
InChIKeyBJFCPPJQGRDVIJ-AWEZNQCLSA-N
XLogP3.12
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide
CID 22019144
4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 11676598
N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019095
4-fluoro-N-(1-methylbenzimidazol-2-yl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019068
6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
CID 22019165
N-(2-aminoethyl)-6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-methylpyridine-3-carboxamide
CID 22019170
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
N-[(3S)-pyrrolidin-3-yl]quinoline-6-carboxamide
CID 79688925
N-pyrrolidin-3-ylpyridin-2-amine
CID 19814840
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
3-bromo-4-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 99849634
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 87446079) is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide is O=C(N[C@H]1CCNC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is BJFCPPJQGRDVIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FN6OS/c21-16-5-4-13(19(28)26-14-6-8-22-10-14)9-17(16)24-11-15-12-25-20(29-15)27-18-3-1-2-7-23-18/h1-5,7,9,12,14,22,24H,6,8,10-11H2,(H,26,28)(H,23,25,27)/t14-/m0/s1.
What are the key properties of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide?
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 87446079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).