[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

C23H27BrFN3O — CID 86692887

IUPAC[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(Br)cc2c1NC1CCC(N2CC[C@@H](F)C2)CC1)C1CC1
InChIInChI=1S/C23H27BrFN3O/c24-15-3-8-21-19(11-15)22(20(12-26-21)23(29)14-1-2-14)27-17-4-6-18(7-5-17)28-10-9-16(25)13-28/h3,8,11-12,14,16-18H,1-2,4-7,9-10,13H2,(H,26,27)/t16-,17?,18?/m1/s1
InChIKeyNMDHQNVMUJJFPF-WWDZGPRUSA-N
MW460.39 g/mol
LogP5.36
Rot. Bonds5

About [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 86692887) has the molecular formula C23H27BrFN3O and a molecular weight of 460.39 g/mol. Its IUPAC name is [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID86692887
Molecular FormulaC23H27BrFN3O
Molecular Weight460.39 g/mol
Exact Mass459.13
IUPAC Name[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(Br)cc2c1NC1CCC(N2CC[C@@H](F)C2)CC1)C1CC1
InChIInChI=1S/C23H27BrFN3O/c24-15-3-8-21-19(11-15)22(20(12-26-21)23(29)14-1-2-14)27-17-4-6-18(7-5-17)28-10-9-16(25)13-28/h3,8,11-12,14,16-18H,1-2,4-7,9-10,13H2,(H,26,27)/t16-,17?,18?/m1/s1
InChIKeyNMDHQNVMUJJFPF-WWDZGPRUSA-N
XLogP5.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (CID 86692887) is [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is O=C(c1cnc2ccc(Br)cc2c1NC1CCC(N2CC[C@@H](F)C2)CC1)C1CC1.
What is the InChIKey of [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is NMDHQNVMUJJFPF-WWDZGPRUSA-N. The full InChI is InChI=1S/C23H27BrFN3O/c24-15-3-8-21-19(11-15)22(20(12-26-21)23(29)14-1-2-14)27-17-4-6-18(7-5-17)28-10-9-16(25)13-28/h3,8,11-12,14,16-18H,1-2,4-7,9-10,13H2,(H,26,27)/t16-,17?,18?/m1/s1.
What are the key properties of [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 460.39 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 86692887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).