(2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide

C25H35ClF2IN5O — CID 163867864

IUPAC(2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(Cl)I)cn1
InChIInChI=1S/C25H35ClF2IN5O/c1-5-6-21(32-18-8-7-16-9-17(27)10-20(28)19(16)11-18)23(35)33-22-12-34(15-31-22)24(2,3)13-30-14-25(4,26)29/h9-10,12,15,18,21,30,32H,5-8,11,13-14H2,1-4H3,(H,33,35)/t18-,21-,25?/m0/s1
InChIKeyPIFKGDINWSCGCQ-HVACWTNVSA-N
MW621.94 g/mol
LogP5.13
Rot. Bonds11

About (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide

(2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide (PubChem CID 163867864) has the molecular formula C25H35ClF2IN5O and a molecular weight of 621.94 g/mol. Its IUPAC name is (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide
PubChem CID163867864
Molecular FormulaC25H35ClF2IN5O
Molecular Weight621.94 g/mol
Exact Mass621.15
IUPAC Name(2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(Cl)I)cn1
InChIInChI=1S/C25H35ClF2IN5O/c1-5-6-21(32-18-8-7-16-9-17(27)10-20(28)19(16)11-18)23(35)33-22-12-34(15-31-22)24(2,3)13-30-14-25(4,26)29/h9-10,12,15,18,21,30,32H,5-8,11,13-14H2,1-4H3,(H,33,35)/t18-,21-,25?/m0/s1
InChIKeyPIFKGDINWSCGCQ-HVACWTNVSA-N
XLogP5.13
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.94
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
The IUPAC name of (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide (CID 163867864) is (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide is CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(Cl)I)cn1.
What is the InChIKey of (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
The InChIKey is PIFKGDINWSCGCQ-HVACWTNVSA-N. The full InChI is InChI=1S/C25H35ClF2IN5O/c1-5-6-21(32-18-8-7-16-9-17(27)10-20(28)19(16)11-18)23(35)33-22-12-34(15-31-22)24(2,3)13-30-14-25(4,26)29/h9-10,12,15,18,21,30,32H,5-8,11,13-14H2,1-4H3,(H,33,35)/t18-,21-,25?/m0/s1.
What are the key properties of (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide?
(2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide has a molecular weight of 621.94 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[1-[(2-chloro-2-iodopropyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanamide is sourced from PubChem (CID 163867864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).