(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide

C20H15ClF5N5O4S — CID 175860233

IUPAC(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C20H15ClF5N5O4S/c1-8(17(28)33)31(10-3-4-12(11(21)6-10)35-20(24,25)26)19-30-16(27)15(36-19)14(32)9-2-5-13(29-7-9)34-18(22)23/h2-8,18H,27H2,1H3,(H2,28,33)/t8-/m1/s1
InChIKeyJRFUBNBHCRPWTA-MRVPVSSYSA-N
MW551.88 g/mol
LogP4.52
Rot. Bonds9

About (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide

(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide (PubChem CID 175860233) has the molecular formula C20H15ClF5N5O4S and a molecular weight of 551.88 g/mol. Its IUPAC name is (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide.

Molecular Properties

Compound Name(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide
PubChem CID175860233
Molecular FormulaC20H15ClF5N5O4S
Molecular Weight551.88 g/mol
Exact Mass551.05
IUPAC Name(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C20H15ClF5N5O4S/c1-8(17(28)33)31(10-3-4-12(11(21)6-10)35-20(24,25)26)19-30-16(27)15(36-19)14(32)9-2-5-13(29-7-9)34-18(22)23/h2-8,18H,27H2,1H3,(H2,28,33)/t8-/m1/s1
InChIKeyJRFUBNBHCRPWTA-MRVPVSSYSA-N
XLogP4.52
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.88
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(difluoromethoxy)anilino]propanamide
CID 175860231
2-[[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 166792712
2-[N-[4-amino-5-(4-chlorobenzoyl)-1,3-thiazol-2-yl]-4-(difluoromethoxy)-3-fluoroanilino]propanamide
CID 166792632
(2R)-2-[N-[4-amino-5-(pyridine-4-carbonyl)-1,3-thiazol-2-yl]-3-fluoro-4-(trifluoromethoxy)anilino]propanamide
CID 175849723
(2R)-2-(N-[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-chloroanilino)propanamide
CID 166792532
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 175849754
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792768
2-[N-(4-amino-5-benzoyl-1,3-thiazol-2-yl)-2-chloro-4-(difluoromethoxy)anilino]propanamide
CID 166792500
2-(N-[4-amino-5-(4-hydroxybenzoyl)-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
CID 166792687
(2R)-2-(N-(4-amino-5-benzoyl-1,3-thiazol-2-yl)-4-chloroanilino)propanamide
CID 175849782
2-(N-(4-amino-5-benzoyl-1,3-thiazol-2-yl)-4-chloroanilino)propanamide
CID 166792731
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide
CID 167436474

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide?
The IUPAC name of (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide (CID 175860233) is (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide.
What is the SMILES notation for (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide?
The canonical SMILES for (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide is C[C@H](C(N)=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1.
What is the InChIKey of (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide?
The InChIKey is JRFUBNBHCRPWTA-MRVPVSSYSA-N. The full InChI is InChI=1S/C20H15ClF5N5O4S/c1-8(17(28)33)31(10-3-4-12(11(21)6-10)35-20(24,25)26)19-30-16(27)15(36-19)14(32)9-2-5-13(29-7-9)34-18(22)23/h2-8,18H,27H2,1H3,(H2,28,33)/t8-/m1/s1.
What are the key properties of (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide?
(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide has a molecular weight of 551.88 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(trifluoromethoxy)anilino]propanamide is sourced from PubChem (CID 175860233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).