1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea

C17H19F2N3O2 — CID 96548928

IUPAC1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC[C@](C)(O)c2ccc(F)cc2F)cn1
InChIInChI=1S/C17H19F2N3O2/c1-11-3-4-12(8-20-11)9-21-16(23)22-10-17(2,24)14-6-5-13(18)7-15(14)19/h3-8,24H,9-10H2,1-2H3,(H2,21,22,23)/t17-/m0/s1
InChIKeyHKKKCKUVSGRCSP-KRWDZBQOSA-N
MW335.35 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea

1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea (PubChem CID 96548928) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
PubChem CID96548928
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC[C@](C)(O)c2ccc(F)cc2F)cn1
InChIInChI=1S/C17H19F2N3O2/c1-11-3-4-12(8-20-11)9-21-16(23)22-10-17(2,24)14-6-5-13(18)7-15(14)19/h3-8,24H,9-10H2,1-2H3,(H2,21,22,23)/t17-/m0/s1
InChIKeyHKKKCKUVSGRCSP-KRWDZBQOSA-N
XLogP2.38
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea (CID 96548928) is 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea is Cc1ccc(CNC(=O)NC[C@](C)(O)c2ccc(F)cc2F)cn1.
What is the InChIKey of 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
The InChIKey is HKKKCKUVSGRCSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-11-3-4-12(8-20-11)9-21-16(23)22-10-17(2,24)14-6-5-13(18)7-15(14)19/h3-8,24H,9-10H2,1-2H3,(H2,21,22,23)/t17-/m0/s1.
What are the key properties of 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea?
1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea has a molecular weight of 335.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[(6-methyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 96548928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).