5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one

C40H47F3N5O4+ — CID 167655077

IUPAC5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CC[NH+]1CCC(O)CC1)c1ccc(-c2c[nH]c(=O)c(C#N)c2)cc1)C3
InChIInChI=1S/C37H43N5O3.C3H3F3O/c1-37(2,3)29-8-9-31-26(17-29)18-32-33(40-31)20-34(41-32)35(44)19-25(10-13-42-14-11-30(43)12-15-42)23-4-6-24(7-5-23)28-16-27(21-38)36(45)39-22-28;1-2(7)3(4,5)6/h4-7,16,18,22,25,29-30,43H,8-15,17,19-20H2,1-3H3,(H,39,45);1H3/p+1/t25-,29-;/m0./s1
InChIKeyRDGOVZVQOKRYKD-YDIGKXNDSA-O
MW718.84 g/mol
LogP5.40
Rot. Bonds8

About 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one

5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one (PubChem CID 167655077) has the molecular formula C40H47F3N5O4+ and a molecular weight of 718.84 g/mol. Its IUPAC name is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one
PubChem CID167655077
Molecular FormulaC40H47F3N5O4+
Molecular Weight718.84 g/mol
Exact Mass718.36
IUPAC Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CC[NH+]1CCC(O)CC1)c1ccc(-c2c[nH]c(=O)c(C#N)c2)cc1)C3
InChIInChI=1S/C37H43N5O3.C3H3F3O/c1-37(2,3)29-8-9-31-26(17-29)18-32-33(40-31)20-34(41-32)35(44)19-25(10-13-42-14-11-30(43)12-15-42)23-4-6-24(7-5-23)28-16-27(21-38)36(45)39-22-28;1-2(7)3(4,5)6/h4-7,16,18,22,25,29-30,43H,8-15,17,19-20H2,1-3H3,(H,39,45);1H3/p+1/t25-,29-;/m0./s1
InChIKeyRDGOVZVQOKRYKD-YDIGKXNDSA-O
XLogP5.40
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one?
The IUPAC name of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one (CID 167655077) is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one?
The canonical SMILES for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CC[NH+]1CCC(O)CC1)c1ccc(-c2c[nH]c(=O)c(C#N)c2)cc1)C3.
What is the InChIKey of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one?
The InChIKey is RDGOVZVQOKRYKD-YDIGKXNDSA-O. The full InChI is InChI=1S/C37H43N5O3.C3H3F3O/c1-37(2,3)29-8-9-31-26(17-29)18-32-33(40-31)20-34(41-32)35(44)19-25(10-13-42-14-11-30(43)12-15-42)23-4-6-24(7-5-23)28-16-27(21-38)36(45)39-22-28;1-2(7)3(4,5)6/h4-7,16,18,22,25,29-30,43H,8-15,17,19-20H2,1-3H3,(H,39,45);1H3/p+1/t25-,29-;/m0./s1.
What are the key properties of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one?
5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one has a molecular weight of 718.84 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-2-oxo-1H-pyridine-3-carbonitrile;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 167655077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).