1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea

C17H17ClFN3O2 — CID 154772627

IUPAC1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea
SMILESCc1c[nH]c(=O)c(CNC(=O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)c1
InChIInChI=1S/C17H17ClFN3O2/c1-9-5-10(16(23)20-7-9)8-21-17(24)22-14-6-11(14)15-12(18)3-2-4-13(15)19/h2-5,7,11,14H,6,8H2,1H3,(H,20,23)(H2,21,22,24)/t11-,14-/m1/s1
InChIKeyKGEKWQLFEFDWEX-BXUZGUMPSA-N
MW349.79 g/mol
LogP2.83
Rot. Bonds4

About 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea

1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea (PubChem CID 154772627) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea
PubChem CID154772627
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea
SMILESCc1c[nH]c(=O)c(CNC(=O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)c1
InChIInChI=1S/C17H17ClFN3O2/c1-9-5-10(16(23)20-7-9)8-21-17(24)22-14-6-11(14)15-12(18)3-2-4-13(15)19/h2-5,7,11,14H,6,8H2,1H3,(H,20,23)(H2,21,22,24)/t11-,14-/m1/s1
InChIKeyKGEKWQLFEFDWEX-BXUZGUMPSA-N
XLogP2.83
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The IUPAC name of 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea (CID 154772627) is 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea is Cc1c[nH]c(=O)c(CNC(=O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)c1.
What is the InChIKey of 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The InChIKey is KGEKWQLFEFDWEX-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-9-5-10(16(23)20-7-9)8-21-17(24)22-14-6-11(14)15-12(18)3-2-4-13(15)19/h2-5,7,11,14H,6,8H2,1H3,(H,20,23)(H2,21,22,24)/t11-,14-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea has a molecular weight of 349.79 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(5-methyl-2-oxo-1H-pyridin-3-yl)methyl]urea is sourced from PubChem (CID 154772627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).