cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone

C27H28F3N3O2 — CID 171658326

IUPACcyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(=O)C2CC2)C1
InChIInChI=1S/C27H28F3N3O2/c1-16(19-4-3-5-20(24(19)28)25(29)30)32-23-10-12-31-22-9-8-18(14-21(22)23)27(35-2)11-13-33(15-27)26(34)17-6-7-17/h3-5,8-10,12,14,16-17,25H,6-7,11,13,15H2,1-2H3,(H,31,32)/t16-,27-/m1/s1
InChIKeyBYWJYQMLQJOOEL-CHAGWJKLSA-N
MW483.53 g/mol
LogP5.97
Rot. Bonds7

About cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 171658326) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone
PubChem CID171658326
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Namecyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(=O)C2CC2)C1
InChIInChI=1S/C27H28F3N3O2/c1-16(19-4-3-5-20(24(19)28)25(29)30)32-23-10-12-31-22-9-8-18(14-21(22)23)27(35-2)11-13-33(15-27)26(34)17-6-7-17/h3-5,8-10,12,14,16-17,25H,6-7,11,13,15H2,1-2H3,(H,31,32)/t16-,27-/m1/s1
InChIKeyBYWJYQMLQJOOEL-CHAGWJKLSA-N
XLogP5.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57390809
US11141410, Example 23
CID 129273678
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-4-methoxypiperidin-1-yl)ethan-1-one
CID 169683475
(R)-1-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)-2-methylpropan-1-one
CID 171658295
methyl (R)-3-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-3-methoxypyrrolidine-1-carboxylate
CID 171658333
1-((S)-3-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-3-methoxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 171658346
(R)-1-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 171658350
(R)-3-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 171658375
(R)-2-fluoro-1-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 171658380
1-((R)-3-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-3-methoxypyrrolidin-1-yl)ethan-1-one
CID 171658390
methyl (R)-4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-4-methoxypiperidine-1-carboxylate
CID 171658395
methyl (S)-3-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-3-methoxypyrrolidine-1-carboxylate
CID 171658406

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone (CID 171658326) is cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone is CO[C@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(=O)C2CC2)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is BYWJYQMLQJOOEL-CHAGWJKLSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-16(19-4-3-5-20(24(19)28)25(29)30)32-23-10-12-31-22-9-8-18(14-21(22)23)27(35-2)11-13-33(15-27)26(34)17-6-7-17/h3-5,8-10,12,14,16-17,25H,6-7,11,13,15H2,1-2H3,(H,31,32)/t16-,27-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone has a molecular weight of 483.53 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 171658326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).