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

C20H16ClF4N5O4S — CID 175860231

IUPAC(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(difluoromethoxy)anilino]propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(OC(F)F)c(Cl)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C20H16ClF4N5O4S/c1-8(17(27)32)30(10-3-4-12(11(21)6-10)33-18(22)23)20-29-16(26)15(35-20)14(31)9-2-5-13(28-7-9)34-19(24)25/h2-8,18-19H,26H2,1H3,(H2,27,32)/t8-/m1/s1
InChIKeyGLSWXQDXCIAAPT-MRVPVSSYSA-N
MW533.89 g/mol
LogP4.22
Rot. Bonds10

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

(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(difluoromethoxy)anilino]propanamide (PubChem CID 175860231) has the molecular formula C20H16ClF4N5O4S and a molecular weight of 533.89 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-(difluoromethoxy)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-(difluoromethoxy)anilino]propanamide
PubChem CID175860231
Molecular FormulaC20H16ClF4N5O4S
Molecular Weight533.89 g/mol
Exact Mass533.05
IUPAC Name(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(difluoromethoxy)anilino]propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(OC(F)F)c(Cl)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C20H16ClF4N5O4S/c1-8(17(27)32)30(10-3-4-12(11(21)6-10)33-18(22)23)20-29-16(26)15(35-20)14(31)9-2-5-13(28-7-9)34-19(24)25/h2-8,18-19H,26H2,1H3,(H2,27,32)/t8-/m1/s1
InChIKeyGLSWXQDXCIAAPT-MRVPVSSYSA-N
XLogP4.22
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(difluoromethoxy)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-(difluoromethoxy)anilino]propanamide (CID 175860231) is (2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)anilino]propanamide is C[C@H](C(N)=O)N(c1ccc(OC(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-(difluoromethoxy)anilino]propanamide?
The InChIKey is GLSWXQDXCIAAPT-MRVPVSSYSA-N. The full InChI is InChI=1S/C20H16ClF4N5O4S/c1-8(17(27)32)30(10-3-4-12(11(21)6-10)33-18(22)23)20-29-16(26)15(35-20)14(31)9-2-5-13(28-7-9)34-19(24)25/h2-8,18-19H,26H2,1H3,(H2,27,32)/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-(difluoromethoxy)anilino]propanamide?
(2R)-2-[N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3-chloro-4-(difluoromethoxy)anilino]propanamide has a molecular weight of 533.89 g/mol, XLogP of 4.22, 10 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-(difluoromethoxy)anilino]propanamide is sourced from PubChem (CID 175860231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).