4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

C20H19F2N5O2S — CID 67509539

IUPAC4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3cccc(F)c3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H19F2N5O2S/c1-10-5-18(30-27-10)26-15-9-16(14(22)8-13(15)19(23)28)25-17(20(24)29)7-11-3-2-4-12(21)6-11/h2-6,8-9,17,25-26H,7H2,1H3,(H2,23,28)(H2,24,29)/t17-/m1/s1
InChIKeyOOSUGMUHOMJZPD-QGZVFWFLSA-N
MW431.47 g/mol
LogP3.08
Rot. Bonds8

About 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 67509539) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID67509539
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3cccc(F)c3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H19F2N5O2S/c1-10-5-18(30-27-10)26-15-9-16(14(22)8-13(15)19(23)28)25-17(20(24)29)7-11-3-2-4-12(21)6-11/h2-6,8-9,17,25-26H,7H2,1H3,(H2,23,28)(H2,24,29)/t17-/m1/s1
InChIKeyOOSUGMUHOMJZPD-QGZVFWFLSA-N
XLogP3.08
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 67509539) is 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(N[C@H](Cc3cccc(F)c3)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is OOSUGMUHOMJZPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-10-5-18(30-27-10)26-15-9-16(14(22)8-13(15)19(23)28)25-17(20(24)29)7-11-3-2-4-12(21)6-11/h2-6,8-9,17,25-26H,7H2,1H3,(H2,23,28)(H2,24,29)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 431.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 67509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).