1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea

C19H20ClF2N3O2 — CID 170581084

IUPAC1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea
SMILESCn1cc(NC(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)ccc1=O
InChIInChI=1S/C19H20ClF2N3O2/c1-25-10-12(6-9-15(25)26)23-19(27)24-18(11-4-2-3-5-11)16-14(21)8-7-13(20)17(16)22/h6-11,18H,2-5H2,1H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyILURJNGMMQDHRF-SFHVURJKSA-N
MW395.84 g/mol
LogP4.37
Rot. Bonds4

About 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea

1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea (PubChem CID 170581084) has the molecular formula C19H20ClF2N3O2 and a molecular weight of 395.84 g/mol. Its IUPAC name is 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea
PubChem CID170581084
Molecular FormulaC19H20ClF2N3O2
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea
SMILESCn1cc(NC(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)ccc1=O
InChIInChI=1S/C19H20ClF2N3O2/c1-25-10-12(6-9-15(25)26)23-19(27)24-18(11-4-2-3-5-11)16-14(21)8-7-13(20)17(16)22/h6-11,18H,2-5H2,1H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyILURJNGMMQDHRF-SFHVURJKSA-N
XLogP4.37
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea?
The IUPAC name of 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea (CID 170581084) is 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea.
What is the SMILES notation for 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea?
The canonical SMILES for 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea is Cn1cc(NC(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)ccc1=O.
What is the InChIKey of 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea?
The InChIKey is ILURJNGMMQDHRF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20ClF2N3O2/c1-25-10-12(6-9-15(25)26)23-19(27)24-18(11-4-2-3-5-11)16-14(21)8-7-13(20)17(16)22/h6-11,18H,2-5H2,1H3,(H2,23,24,27)/t18-/m0/s1.
What are the key properties of 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea?
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea has a molecular weight of 395.84 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea is sourced from PubChem (CID 170581084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).