1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea

C16H17ClFN3O2 — CID 97218475

IUPAC1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea
SMILESO=C(NC[C@H](CO)Cc1c(F)cccc1Cl)Nc1cccnc1
InChIInChI=1S/C16H17ClFN3O2/c17-14-4-1-5-15(18)13(14)7-11(10-22)8-20-16(23)21-12-3-2-6-19-9-12/h1-6,9,11,22H,7-8,10H2,(H2,20,21,23)/t11-/m1/s1
InChIKeyFTSGLDOFRKXIOW-LLVKDONJSA-N
MW337.78 g/mol
LogP2.85
Rot. Bonds6

About 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea

1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea (PubChem CID 97218475) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea
PubChem CID97218475
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea
SMILESO=C(NC[C@H](CO)Cc1c(F)cccc1Cl)Nc1cccnc1
InChIInChI=1S/C16H17ClFN3O2/c17-14-4-1-5-15(18)13(14)7-11(10-22)8-20-16(23)21-12-3-2-6-19-9-12/h1-6,9,11,22H,7-8,10H2,(H2,20,21,23)/t11-/m1/s1
InChIKeyFTSGLDOFRKXIOW-LLVKDONJSA-N
XLogP2.85
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea (CID 97218475) is 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea is O=C(NC[C@H](CO)Cc1c(F)cccc1Cl)Nc1cccnc1.
What is the InChIKey of 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea?
The InChIKey is FTSGLDOFRKXIOW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c17-14-4-1-5-15(18)13(14)7-11(10-22)8-20-16(23)21-12-3-2-6-19-9-12/h1-6,9,11,22H,7-8,10H2,(H2,20,21,23)/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea?
1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea has a molecular weight of 337.78 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxypropyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 97218475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).