4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H29ClF3N8O3+ — CID 123407793

IUPAC4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(Cl)[n+]1N[C@@H]1CCCN(C(=O)C2(C)COC2)C1
InChIInChI=1S/C28H28ClF3N8O3/c1-27(14-43-15-27)26(42)39-10-2-3-19(13-39)38-40-20(29)12-36-24(34)23(40)22(33)16-4-6-17(7-5-16)25(41)37-21-11-18(8-9-35-21)28(30,31)32/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H4-,33,34,35,36,37,38,41)/p+1/t19-/m1/s1
InChIKeySYKWDWGOMDJBNR-LJQANCHMSA-O
MW618.04 g/mol
LogP3.26
Rot. Bonds7

About 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123407793) has the molecular formula C28H29ClF3N8O3+ and a molecular weight of 618.04 g/mol. Its IUPAC name is 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID123407793
Molecular FormulaC28H29ClF3N8O3+
Molecular Weight618.04 g/mol
Exact Mass617.20
IUPAC Name4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(Cl)[n+]1N[C@@H]1CCCN(C(=O)C2(C)COC2)C1
InChIInChI=1S/C28H28ClF3N8O3/c1-27(14-43-15-27)26(42)39-10-2-3-19(13-39)38-40-20(29)12-36-24(34)23(40)22(33)16-4-6-17(7-5-16)25(41)37-21-11-18(8-9-35-21)28(30,31)32/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H4-,33,34,35,36,37,38,41)/p+1/t19-/m1/s1
InChIKeySYKWDWGOMDJBNR-LJQANCHMSA-O
XLogP3.26
TPSA150.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.04
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510191
4-[8-amino-5-methyl-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222735
4-[8-amino-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222617
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-5-phenylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223063
4-[(Z)-[3-amino-6-(3-hydroxyoxetan-3-yl)-1H-pyrazin-2-ylidene]-[[(3S)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]methylamino]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510180
4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226152
4-[8-amino-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123536371
4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 144509998
4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118173602
N-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-3-methyloxetane-3-carboxamide
CID 71222792
4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144870284
4-[8-amino-3-[1-[(3-methyloxetan-3-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78041323

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123407793) is 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is [H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc(Cl)[n+]1N[C@@H]1CCCN(C(=O)C2(C)COC2)C1.
What is the InChIKey of 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SYKWDWGOMDJBNR-LJQANCHMSA-O. The full InChI is InChI=1S/C28H28ClF3N8O3/c1-27(14-43-15-27)26(42)39-10-2-3-19(13-39)38-40-20(29)12-36-24(34)23(40)22(33)16-4-6-17(7-5-16)25(41)37-21-11-18(8-9-35-21)28(30,31)32/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H4-,33,34,35,36,37,38,41)/p+1/t19-/m1/s1.
What are the key properties of 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 618.04 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123407793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).