N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide

C19H22F3N5O2S — CID 71229858

IUPACN-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3ccccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIInChI=1S/C19H22F3N5O2S/c1-30(28,29)25-10-17-26-16-9-23-15-5-3-2-4-14(15)18(16)27(17)13-7-6-12(8-13)24-11-19(20,21)22/h2-5,9,12-13,24-25H,6-8,10-11H2,1H3/t12-,13+/m1/s1
InChIKeyNYSPOTFMGOVAES-OLZOCXBDSA-N
MW441.48 g/mol
LogP2.88
Rot. Bonds6

About N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide

N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide (PubChem CID 71229858) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide
PubChem CID71229858
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC NameN-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3ccccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIInChI=1S/C19H22F3N5O2S/c1-30(28,29)25-10-17-26-16-9-23-15-5-3-2-4-14(15)18(16)27(17)13-7-6-12(8-13)24-11-19(20,21)22/h2-5,9,12-13,24-25H,6-8,10-11H2,1H3/t12-,13+/m1/s1
InChIKeyNYSPOTFMGOVAES-OLZOCXBDSA-N
XLogP2.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide (CID 71229858) is N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nc2cnc3ccccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1.
What is the InChIKey of N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide?
The InChIKey is NYSPOTFMGOVAES-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-30(28,29)25-10-17-26-16-9-23-15-5-3-2-4-14(15)18(16)27(17)13-7-6-12(8-13)24-11-19(20,21)22/h2-5,9,12-13,24-25H,6-8,10-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide?
N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide has a molecular weight of 441.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]imidazo[4,5-c]quinolin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 71229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).