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

C33H35F3N4O6S — CID 67210046

IUPAC4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2cc(OC(F)F)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1
InChIInChI=1S/C33H35F3N4O6S/c34-30-29(38-33(47-30)40(22-5-6-22)31(44)21(16-28(42)43)15-19-10-13-45-14-11-19)25-17-23(46-32(35)36)7-8-24(25)20-4-9-26(37-18-20)39-12-2-1-3-27(39)41/h4,7-9,17-19,21-22,32H,1-3,5-6,10-16H2,(H,42,43)
InChIKeyWMCQEHQWPDBNRQ-UHFFFAOYSA-N
MW672.73 g/mol
LogP6.53
Rot. Bonds12

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

4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67210046) has the molecular formula C33H35F3N4O6S and a molecular weight of 672.73 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67210046
Molecular FormulaC33H35F3N4O6S
Molecular Weight672.73 g/mol
Exact Mass672.22
IUPAC Name4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2cc(OC(F)F)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1
InChIInChI=1S/C33H35F3N4O6S/c34-30-29(38-33(47-30)40(22-5-6-22)31(44)21(16-28(42)43)15-19-10-13-45-14-11-19)25-17-23(46-32(35)36)7-8-24(25)20-4-9-26(37-18-20)39-12-2-1-3-27(39)41/h4,7-9,17-19,21-22,32H,1-3,5-6,10-16H2,(H,42,43)
InChIKeyWMCQEHQWPDBNRQ-UHFFFAOYSA-N
XLogP6.53
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-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 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67210046) is 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is O=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2cc(OC(F)F)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1.
What is the InChIKey of 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is WMCQEHQWPDBNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O6S/c34-30-29(38-33(47-30)40(22-5-6-22)31(44)21(16-28(42)43)15-19-10-13-45-14-11-19)25-17-23(46-32(35)36)7-8-24(25)20-4-9-26(37-18-20)39-12-2-1-3-27(39)41/h4,7-9,17-19,21-22,32H,1-3,5-6,10-16H2,(H,42,43).
What are the key properties of 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 672.73 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67210046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).