1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea

C26H30BrFN4O7 — CID 139931545

IUPAC1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
SMILESCCC(=O)c1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1OCO[C@@H]1OOC(=O)[C@@]1(N)[C@H](C)CC
InChIInChI=1S/C26H30BrFN4O7/c1-4-13(3)26(29)23(34)38-39-24(26)37-12-36-22-15(19(33)5-2)7-8-17(28)21(22)16-10-18(16)31-25(35)32-20-9-6-14(27)11-30-20/h6-9,11,13,16,18,24H,4-5,10,12,29H2,1-3H3,(H2,30,31,32,35)/t13-,16+,18-,24-,26+/m1/s1
InChIKeyPHULGGXTLKFBCK-DWNNRBLKSA-N
MW609.45 g/mol
LogP4.16
Rot. Bonds11

About 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea

1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea (PubChem CID 139931545) has the molecular formula C26H30BrFN4O7 and a molecular weight of 609.45 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
PubChem CID139931545
Molecular FormulaC26H30BrFN4O7
Molecular Weight609.45 g/mol
Exact Mass608.13
IUPAC Name1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
SMILESCCC(=O)c1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1OCO[C@@H]1OOC(=O)[C@@]1(N)[C@H](C)CC
InChIInChI=1S/C26H30BrFN4O7/c1-4-13(3)26(29)23(34)38-39-24(26)37-12-36-22-15(19(33)5-2)7-8-17(28)21(22)16-10-18(16)31-25(35)32-20-9-6-14(27)11-30-20/h6-9,11,13,16,18,24H,4-5,10,12,29H2,1-3H3,(H2,30,31,32,35)/t13-,16+,18-,24-,26+/m1/s1
InChIKeyPHULGGXTLKFBCK-DWNNRBLKSA-N
XLogP4.16
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.45
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea?
The IUPAC name of 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea (CID 139931545) is 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea?
The canonical SMILES for 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea is CCC(=O)c1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1OCO[C@@H]1OOC(=O)[C@@]1(N)[C@H](C)CC.
What is the InChIKey of 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea?
The InChIKey is PHULGGXTLKFBCK-DWNNRBLKSA-N. The full InChI is InChI=1S/C26H30BrFN4O7/c1-4-13(3)26(29)23(34)38-39-24(26)37-12-36-22-15(19(33)5-2)7-8-17(28)21(22)16-10-18(16)31-25(35)32-20-9-6-14(27)11-30-20/h6-9,11,13,16,18,24H,4-5,10,12,29H2,1-3H3,(H2,30,31,32,35)/t13-,16+,18-,24-,26+/m1/s1.
What are the key properties of 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea?
1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea has a molecular weight of 609.45 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea is sourced from PubChem (CID 139931545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).