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

C29H30F3N3O6S — CID 53303025

IUPAC(3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1
InChIInChI=1S/C29H30F3N3O6S/c1-39-23-7-2-17(15-33-23)21-6-5-20(41-28(31)32)14-22(21)25-26(30)42-29(34-25)35(19-3-4-19)27(38)18(13-24(36)37)12-16-8-10-40-11-9-16/h2,5-7,14-16,18-19,28H,3-4,8-13H2,1H3,(H,36,37)
InChIKeyCWBWEKUYDXYICO-UHFFFAOYSA-N
MW605.64 g/mol
LogP6.02
Rot. Bonds12

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

(3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53303025) has the molecular formula C29H30F3N3O6S and a molecular weight of 605.64 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID53303025
Molecular FormulaC29H30F3N3O6S
Molecular Weight605.64 g/mol
Exact Mass605.18
IUPAC Name(3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1
InChIInChI=1S/C29H30F3N3O6S/c1-39-23-7-2-17(15-33-23)21-6-5-20(41-28(31)32)14-22(21)25-26(30)42-29(34-25)35(19-3-4-19)27(38)18(13-24(36)37)12-16-8-10-40-11-9-16/h2,5-7,14-16,18-19,28H,3-4,8-13H2,1H3,(H,36,37)
InChIKeyCWBWEKUYDXYICO-UHFFFAOYSA-N
XLogP6.02
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-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 (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53303025) is (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is COc1ccc(-c2ccc(OC(F)F)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1.
What is the InChIKey of (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is CWBWEKUYDXYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6S/c1-39-23-7-2-17(15-33-23)21-6-5-20(41-28(31)32)14-22(21)25-26(30)42-29(34-25)35(19-3-4-19)27(38)18(13-24(36)37)12-16-8-10-40-11-9-16/h2,5-7,14-16,18-19,28H,3-4,8-13H2,1H3,(H,36,37).
What are the key properties of (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 605.64 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53303025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).