1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea

C20H15ClFN7O — CID 142425482

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(F)ccc2c1C1CC1
InChIInChI=1S/C20H15ClFN7O/c21-15-8-13(9-24-19(15)29-25-5-6-26-29)27-20(30)28-17-10-23-16-7-12(22)3-4-14(16)18(17)11-1-2-11/h3-11H,1-2H2,(H2,27,28,30)
InChIKeyFHHKKZXMHOWQSO-UHFFFAOYSA-N
MW423.84 g/mol
LogP4.52
Rot. Bonds4

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea (PubChem CID 142425482) has the molecular formula C20H15ClFN7O and a molecular weight of 423.84 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea
PubChem CID142425482
Molecular FormulaC20H15ClFN7O
Molecular Weight423.84 g/mol
Exact Mass423.10
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(F)ccc2c1C1CC1
InChIInChI=1S/C20H15ClFN7O/c21-15-8-13(9-24-19(15)29-25-5-6-26-29)27-20(30)28-17-10-23-16-7-12(22)3-4-14(16)18(17)11-1-2-11/h3-11H,1-2H2,(H2,27,28,30)
InChIKeyFHHKKZXMHOWQSO-UHFFFAOYSA-N
XLogP4.52
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea (CID 142425482) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(F)ccc2c1C1CC1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea?
The InChIKey is FHHKKZXMHOWQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7O/c21-15-8-13(9-24-19(15)29-25-5-6-26-29)27-20(30)28-17-10-23-16-7-12(22)3-4-14(16)18(17)11-1-2-11/h3-11H,1-2H2,(H2,27,28,30).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea has a molecular weight of 423.84 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea is sourced from PubChem (CID 142425482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).