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

C27H28F3N3O2 — CID 171658432

IUPACcyclopropyl-[(3R)-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-JWIGPWBQSA-N
MW483.53 g/mol
LogP5.97
Rot. Bonds7

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

cyclopropyl-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 171658432) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is cyclopropyl-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone
PubChem CID171658432
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Namecyclopropyl-[(3R)-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-JWIGPWBQSA-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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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone (CID 171658432) is cyclopropyl-[(3R)-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-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3R)-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-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is BYWJYQMLQJOOEL-JWIGPWBQSA-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-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3R)-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-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 171658432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).