1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea

C18H17F2N5O3 — CID 172558897

IUPAC1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea
SMILESCN(CC(=O)N1CC(F)(F)C[C@H]1C#N)C(=O)Nc1ccnc2ccc(O)cc12
InChIInChI=1S/C18H17F2N5O3/c1-24(9-16(27)25-10-18(19,20)7-11(25)8-21)17(28)23-15-4-5-22-14-3-2-12(26)6-13(14)15/h2-6,11,26H,7,9-10H2,1H3,(H,22,23,28)/t11-/m0/s1
InChIKeyIWSZZSWBBGVANL-NSHDSACASA-N
MW389.36 g/mol
LogP2.16
Rot. Bonds3

About 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea

1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea (PubChem CID 172558897) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea
PubChem CID172558897
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea
SMILESCN(CC(=O)N1CC(F)(F)C[C@H]1C#N)C(=O)Nc1ccnc2ccc(O)cc12
InChIInChI=1S/C18H17F2N5O3/c1-24(9-16(27)25-10-18(19,20)7-11(25)8-21)17(28)23-15-4-5-22-14-3-2-12(26)6-13(14)15/h2-6,11,26H,7,9-10H2,1H3,(H,22,23,28)/t11-/m0/s1
InChIKeyIWSZZSWBBGVANL-NSHDSACASA-N
XLogP2.16
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea?
The IUPAC name of 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea (CID 172558897) is 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea.
What is the SMILES notation for 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea?
The canonical SMILES for 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea is CN(CC(=O)N1CC(F)(F)C[C@H]1C#N)C(=O)Nc1ccnc2ccc(O)cc12.
What is the InChIKey of 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea?
The InChIKey is IWSZZSWBBGVANL-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-24(9-16(27)25-10-18(19,20)7-11(25)8-21)17(28)23-15-4-5-22-14-3-2-12(26)6-13(14)15/h2-6,11,26H,7,9-10H2,1H3,(H,22,23,28)/t11-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea?
1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea has a molecular weight of 389.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(6-hydroxyquinolin-4-yl)-1-methylurea is sourced from PubChem (CID 172558897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).