4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide

C34H36N6O3 — CID 127030772

IUPAC4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C34H36N6O3/c1-22-10-12-24(13-11-22)40-31(21-30(39-40)34(2,3)4)38-33(42)37-27-14-15-29(26-9-7-6-8-25(26)27)43-19-17-23-16-18-36-28(20-23)32(41)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H,35,41)(H2,37,38,42)
InChIKeyLSTJDRAIGHTXFW-UHFFFAOYSA-N
MW576.70 g/mol
LogP6.65
Rot. Bonds8

About 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide

4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide (PubChem CID 127030772) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide
PubChem CID127030772
Molecular FormulaC34H36N6O3
Molecular Weight576.70 g/mol
Exact Mass576.28
IUPAC Name4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C34H36N6O3/c1-22-10-12-24(13-11-22)40-31(21-30(39-40)34(2,3)4)38-33(42)37-27-14-15-29(26-9-7-6-8-25(26)27)43-19-17-23-16-18-36-28(20-23)32(41)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H,35,41)(H2,37,38,42)
InChIKeyLSTJDRAIGHTXFW-UHFFFAOYSA-N
XLogP6.65
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide (CID 127030772) is 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.
What is the InChIKey of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is LSTJDRAIGHTXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-22-10-12-24(13-11-22)40-31(21-30(39-40)34(2,3)4)38-33(42)37-27-14-15-29(26-9-7-6-8-25(26)27)43-19-17-23-16-18-36-28(20-23)32(41)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H,35,41)(H2,37,38,42).
What are the key properties of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide?
4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 127030772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).