(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C32H34F2N4O5S — CID 53303026

IUPAC(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCOCC1)C(=O)N(c1nc(-c2cc(F)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1
InChIInChI=1S/C32H34F2N4O5S/c33-22-5-8-24(20-4-9-26(35-18-20)37-12-2-1-3-27(37)39)25(17-22)29-30(34)44-32(36-29)38(23-6-7-23)31(42)21(16-28(40)41)15-19-10-13-43-14-11-19/h4-5,8-9,17-19,21,23H,1-3,6-7,10-16H2,(H,40,41)/t21-/m1/s1
InChIKeyMSPAKNQFDMZQNI-OAQYLSRUSA-N
MW624.71 g/mol
LogP6.07
Rot. Bonds10

About (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53303026) has the molecular formula C32H34F2N4O5S and a molecular weight of 624.71 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID53303026
Molecular FormulaC32H34F2N4O5S
Molecular Weight624.71 g/mol
Exact Mass624.22
IUPAC Name(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCOCC1)C(=O)N(c1nc(-c2cc(F)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1
InChIInChI=1S/C32H34F2N4O5S/c33-22-5-8-24(20-4-9-26(35-18-20)37-12-2-1-3-27(37)39)25(17-22)29-30(34)44-32(36-29)38(23-6-7-23)31(42)21(16-28(40)41)15-19-10-13-43-14-11-19/h4-5,8-9,17-19,21,23H,1-3,6-7,10-16H2,(H,40,41)/t21-/m1/s1
InChIKeyMSPAKNQFDMZQNI-OAQYLSRUSA-N
XLogP6.07
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53303026) is (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is O=C(O)C[C@@H](CC1CCOCC1)C(=O)N(c1nc(-c2cc(F)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1.
What is the InChIKey of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is MSPAKNQFDMZQNI-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H34F2N4O5S/c33-22-5-8-24(20-4-9-26(35-18-20)37-12-2-1-3-27(37)39)25(17-22)29-30(34)44-32(36-29)38(23-6-7-23)31(42)21(16-28(40)41)15-19-10-13-43-14-11-19/h4-5,8-9,17-19,21,23H,1-3,6-7,10-16H2,(H,40,41)/t21-/m1/s1.
What are the key properties of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 624.71 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53303026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).