1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one

C26H27F3N6O — CID 71135469

IUPAC1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESNc1cc(-c2cccc3nccnc23)c(C2CC2)nc1N1CCN(C(=O)CC(F)(F)F)[C@H](C2CC2)C1
InChIInChI=1S/C26H27F3N6O/c27-26(28,29)13-22(36)35-11-10-34(14-21(35)15-4-5-15)25-19(30)12-18(23(33-25)16-6-7-16)17-2-1-3-20-24(17)32-9-8-31-20/h1-3,8-9,12,15-16,21H,4-7,10-11,13-14,30H2/t21-/m0/s1
InChIKeySBIDEXSIBZINNR-NRFANRHFSA-N
MW496.54 g/mol
LogP4.53
Rot. Bonds5

About 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 71135469) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID71135469
Molecular FormulaC26H27F3N6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESNc1cc(-c2cccc3nccnc23)c(C2CC2)nc1N1CCN(C(=O)CC(F)(F)F)[C@H](C2CC2)C1
InChIInChI=1S/C26H27F3N6O/c27-26(28,29)13-22(36)35-11-10-34(14-21(35)15-4-5-15)25-19(30)12-18(23(33-25)16-6-7-16)17-2-1-3-20-24(17)32-9-8-31-20/h1-3,8-9,12,15-16,21H,4-7,10-11,13-14,30H2/t21-/m0/s1
InChIKeySBIDEXSIBZINNR-NRFANRHFSA-N
XLogP4.53
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-ethylsulfonylpiperazin-1-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 71140831
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenylquinazolin-5-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-hydroxypropan-1-one
CID 89304690
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71137186
6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(quinolin-4-ylamino)pyridine-3-carbonitrile
CID 71118589
5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 71118937
1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinolin-5-yl-2-pyridinyl)-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 71136820
[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone
CID 71137167
1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 71137159
1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300123
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(6-ethenylpyridazin-4-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-2-methoxyethanone
CID 89304917
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenylquinazolin-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300134
[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
CID 89288424

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 71135469) is 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one is Nc1cc(-c2cccc3nccnc23)c(C2CC2)nc1N1CCN(C(=O)CC(F)(F)F)[C@H](C2CC2)C1.
What is the InChIKey of 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is SBIDEXSIBZINNR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27F3N6O/c27-26(28,29)13-22(36)35-11-10-34(14-21(35)15-4-5-15)25-19(30)12-18(23(33-25)16-6-7-16)17-2-1-3-20-24(17)32-9-8-31-20/h1-3,8-9,12,15-16,21H,4-7,10-11,13-14,30H2/t21-/m0/s1.
What are the key properties of 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 496.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinoxalin-5-yl-2-pyridinyl)-2-cyclopropylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 71135469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).