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

C19H15F4N5O3S — CID 166792498

IUPAC(2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C19H15F4N5O3S/c1-8(17(25)30)28(10-3-4-11(20)12(21)6-10)19-27-16(24)15(32-19)14(29)9-2-5-13(26-7-9)31-18(22)23/h2-8,18H,24H2,1H3,(H2,25,30)/t8-/m0/s1
InChIKeyACERZSPTEWPRIN-QMMMGPOBSA-N
MW469.42 g/mol
LogP3.24
Rot. Bonds8

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

(2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide (PubChem CID 166792498) has the molecular formula C19H15F4N5O3S and a molecular weight of 469.42 g/mol. Its IUPAC name is (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide.

Molecular Properties

Compound Name(2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
PubChem CID166792498
Molecular FormulaC19H15F4N5O3S
Molecular Weight469.42 g/mol
Exact Mass469.08
IUPAC Name(2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1
InChIInChI=1S/C19H15F4N5O3S/c1-8(17(25)30)28(10-3-4-11(20)12(21)6-10)19-27-16(24)15(32-19)14(29)9-2-5-13(26-7-9)31-18(22)23/h2-8,18H,24H2,1H3,(H2,25,30)/t8-/m0/s1
InChIKeyACERZSPTEWPRIN-QMMMGPOBSA-N
XLogP3.24
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide?
The IUPAC name of (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide (CID 166792498) is (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide.
What is the SMILES notation for (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide?
The canonical SMILES for (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide is C[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(OC(F)F)nc2)s1.
What is the InChIKey of (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide?
The InChIKey is ACERZSPTEWPRIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H15F4N5O3S/c1-8(17(25)30)28(10-3-4-11(20)12(21)6-10)19-27-16(24)15(32-19)14(29)9-2-5-13(26-7-9)31-18(22)23/h2-8,18H,24H2,1H3,(H2,25,30)/t8-/m0/s1.
What are the key properties of (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide?
(2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide has a molecular weight of 469.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[4-amino-5-[6-(difluoromethoxy)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide is sourced from PubChem (CID 166792498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).