N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C34H37FN8O — CID 137128818

IUPACN-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILES[H]/N=C/C(c1cc(F)cc(CN2CCCC2)c1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=O)CC(C)C)c4)cc23)[nH]c1C
InChIInChI=1S/C34H37FN8O/c1-20(2)10-31(44)39-27-14-25(17-37-18-27)23-6-7-30-28(15-23)33(42-41-30)34-38-21(3)32(40-34)29(16-36)24-11-22(12-26(35)13-24)19-43-8-4-5-9-43/h6-7,11-18,20,29,36H,4-5,8-10,19H2,1-3H3,(H,38,40)(H,39,44)(H,41,42)/b36-16+
InChIKeyKPMHMRAMOFWLMT-ODQASSKESA-N
MW592.72 g/mol
LogP6.82
Rot. Bonds10

About N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137128818) has the molecular formula C34H37FN8O and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID137128818
Molecular FormulaC34H37FN8O
Molecular Weight592.72 g/mol
Exact Mass592.31
IUPAC NameN-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILES[H]/N=C/C(c1cc(F)cc(CN2CCCC2)c1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=O)CC(C)C)c4)cc23)[nH]c1C
InChIInChI=1S/C34H37FN8O/c1-20(2)10-31(44)39-27-14-25(17-37-18-27)23-6-7-30-28(15-23)33(42-41-30)34-38-21(3)32(40-34)29(16-36)24-11-22(12-26(35)13-24)19-43-8-4-5-9-43/h6-7,11-18,20,29,36H,4-5,8-10,19H2,1-3H3,(H,38,40)(H,39,44)(H,41,42)/b36-16+
InChIKeyKPMHMRAMOFWLMT-ODQASSKESA-N
XLogP6.82
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 137128818) is N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is [H]/N=C/C(c1cc(F)cc(CN2CCCC2)c1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=O)CC(C)C)c4)cc23)[nH]c1C.
What is the InChIKey of N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is KPMHMRAMOFWLMT-ODQASSKESA-N. The full InChI is InChI=1S/C34H37FN8O/c1-20(2)10-31(44)39-27-14-25(17-37-18-27)23-6-7-30-28(15-23)33(42-41-30)34-38-21(3)32(40-34)29(16-36)24-11-22(12-26(35)13-24)19-43-8-4-5-9-43/h6-7,11-18,20,29,36H,4-5,8-10,19H2,1-3H3,(H,38,40)(H,39,44)(H,41,42)/b36-16+.
What are the key properties of N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 592.72 g/mol, XLogP of 6.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[1-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-2-iminoethyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 137128818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).