(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide

C31H38F2N6O2 — CID 91541545

IUPAC(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C(=O)N2CCC(c3ccncc3)C2)cn1
InChIInChI=1S/C31H38F2N6O2/c1-4-5-27(36-24-7-6-21-14-23(32)15-26(33)25(21)16-24)29(40)37-28-18-39(19-35-28)31(2,3)30(41)38-13-10-22(17-38)20-8-11-34-12-9-20/h8-9,11-12,14-15,18-19,22,24,27,36H,4-7,10,13,16-17H2,1-3H3,(H,37,40)/t22?,24?,27-/m0/s1
InChIKeyJXPPWYPSZWKRKU-FRSAAGAISA-N
MW564.68 g/mol
LogP4.56
Rot. Bonds9

About (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide

(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide (PubChem CID 91541545) has the molecular formula C31H38F2N6O2 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide
PubChem CID91541545
Molecular FormulaC31H38F2N6O2
Molecular Weight564.68 g/mol
Exact Mass564.30
IUPAC Name(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C(=O)N2CCC(c3ccncc3)C2)cn1
InChIInChI=1S/C31H38F2N6O2/c1-4-5-27(36-24-7-6-21-14-23(32)15-26(33)25(21)16-24)29(40)37-28-18-39(19-35-28)31(2,3)30(41)38-13-10-22(17-38)20-8-11-34-12-9-20/h8-9,11-12,14-15,18-19,22,24,27,36H,4-7,10,13,16-17H2,1-3H3,(H,37,40)/t22?,24?,27-/m0/s1
InChIKeyJXPPWYPSZWKRKU-FRSAAGAISA-N
XLogP4.56
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide?
The IUPAC name of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide (CID 91541545) is (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide is CCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C(=O)N2CCC(c3ccncc3)C2)cn1.
What is the InChIKey of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide?
The InChIKey is JXPPWYPSZWKRKU-FRSAAGAISA-N. The full InChI is InChI=1S/C31H38F2N6O2/c1-4-5-27(36-24-7-6-21-14-23(32)15-26(33)25(21)16-24)29(40)37-28-18-39(19-35-28)31(2,3)30(41)38-13-10-22(17-38)20-8-11-34-12-9-20/h8-9,11-12,14-15,18-19,22,24,27,36H,4-7,10,13,16-17H2,1-3H3,(H,37,40)/t22?,24?,27-/m0/s1.
What are the key properties of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide?
(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide has a molecular weight of 564.68 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[2-methyl-1-oxo-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]imidazol-4-yl]pentanamide is sourced from PubChem (CID 91541545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).