1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one

C26H28F3N5O2 — CID 71137159

IUPAC1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2N)CC1C(F)(F)F
InChIInChI=1S/C26H28F3N5O2/c1-36-12-8-23(35)34-11-10-33(15-22(34)26(27,28)29)25-21(30)13-20(24(32-25)16-5-6-16)19-4-2-3-17-14-31-9-7-18(17)19/h2-4,7,9,13-14,16,22H,5-6,8,10-12,15,30H2,1H3
InChIKeyKQRJCLDSEPXSJQ-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one

1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 71137159) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one
PubChem CID71137159
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2N)CC1C(F)(F)F
InChIInChI=1S/C26H28F3N5O2/c1-36-12-8-23(35)34-11-10-33(15-22(34)26(27,28)29)25-21(30)13-20(24(32-25)16-5-6-16)19-4-2-3-17-14-31-9-7-18(17)19/h2-4,7,9,13-14,16,22H,5-6,8,10-12,15,30H2,1H3
InChIKeyKQRJCLDSEPXSJQ-UHFFFAOYSA-N
XLogP4.37
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinolin-5-yl-2-pyridinyl)-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 71136820
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenylquinazolin-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300134
6-cyclopropyl-5-isoquinolin-5-yl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 90301779
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenyl-1,8-naphthyridin-4-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300101
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(6-ethenyl-3-pyridinyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300162
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
CID 71119175
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(4-morpholin-4-ylphenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 71131463
N-[4-[5-amino-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 71135450
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-(2-ethenyl-1,7-naphthyridin-4-yl)-2-pyridinyl]-2-propan-2-ylpiperazin-1-yl]-3-hydroxypropan-1-one
CID 89307459
6-cyclopropyl-5-(1-methoxyisoquinolin-5-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119399
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 90302056

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one (CID 71137159) is 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc4cnccc34)cc2N)CC1C(F)(F)F.
What is the InChIKey of 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one?
The InChIKey is KQRJCLDSEPXSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-36-12-8-23(35)34-11-10-33(15-22(34)26(27,28)29)25-21(30)13-20(24(32-25)16-5-6-16)19-4-2-3-17-14-31-9-7-18(17)19/h2-4,7,9,13-14,16,22H,5-6,8,10-12,15,30H2,1H3.
What are the key properties of 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one?
1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 499.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-6-cyclopropyl-5-isoquinolin-5-yl-2-pyridinyl)-2-(trifluoromethyl)piperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 71137159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).