N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide

C23H21F2N5O4 — CID 151729711

IUPACN-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
SMILESCOC1(C#N)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3c(C)noc3C)cc12
InChIInChI=1S/C23H21F2N5O4/c1-13-20(14(2)34-29-13)15-4-5-18-17(8-15)16(6-7-27-18)21(32)28-9-19(31)30-12-22(24,25)10-23(30,11-26)33-3/h4-8H,9-10,12H2,1-3H3,(H,28,32)
InChIKeyRKHQXTLUGDHBBB-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.97
Rot. Bonds5

About N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide

N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide (PubChem CID 151729711) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
PubChem CID151729711
Molecular FormulaC23H21F2N5O4
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC NameN-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
SMILESCOC1(C#N)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3c(C)noc3C)cc12
InChIInChI=1S/C23H21F2N5O4/c1-13-20(14(2)34-29-13)15-4-5-18-17(8-15)16(6-7-27-18)21(32)28-9-19(31)30-12-22(24,25)10-23(30,11-26)33-3/h4-8H,9-10,12H2,1-3H3,(H,28,32)
InChIKeyRKHQXTLUGDHBBB-UHFFFAOYSA-N
XLogP2.97
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide (CID 151729711) is N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide is COC1(C#N)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3c(C)noc3C)cc12.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?
The InChIKey is RKHQXTLUGDHBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c1-13-20(14(2)34-29-13)15-4-5-18-17(8-15)16(6-7-27-18)21(32)28-9-19(31)30-12-22(24,25)10-23(30,11-26)33-3/h4-8H,9-10,12H2,1-3H3,(H,28,32).
What are the key properties of N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?
N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide has a molecular weight of 469.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 151729711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).